Basic information
- Name:
Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-,(2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-
- CAS No.:
469-59-0
- Molecular Structure:
![Molecular Structure of 469-59-0 (Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-,(2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-)](http://www.lookchem.com/300w/2010/0710/469-59-0.jpg)
- Formula:
- C27H39 N O3
- Molecular Weight:
- 425.67
- Synonyms:
- Jervine(8CI); Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3b,23b)-; Jervin; NSC 23898; NSC 7520;Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1H)-one,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-,[3S-(3a,6aa,6bb,9a(3'S*,3'aR*,6'R*,7'aS*),11ab,11ba)]-
- Density:
- 1.18g/cm3
- Melting Point:
- 242- 244°C
- Boiling Point:
- 592°Cat760mmHg
- Flash Point:
- 311.8°C
- Hazard Symbols:
- Risk Codes:
- 22
- Safety Description:
- Poison by ingestion, intravenous, and subcutaneous routes. An experimental teratogen. Experimental reproductive effects. A natural toxin found in some plants. When heated to decomposition it emits toxic fumes of NOx. Details
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Chemistry
IUPAC: 3-Hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
Jervine with CAS NO.of 469-59-0 is also called for 4-27-00-03590 (Beilstein Handbook Reference) ; BRN 0059109 ; EINECS 207-417-9 ; HSDB 3502 ; Iervin ; Jerwiny ; NSC 23898 ; NSC 7520 ; Spiro(9H-benzo(a)fluorene-9,2'(3'H)-furo(3,2-b)-pyridin)- ; 11(1H)-one, 2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexadecahydro-3-hydroxy-3',6',10, 11B-tetramethyl- ; Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3beta,23beta)- and so on.
CAS: 469-59-0
Molecular Formula: C27H39NO3
Molecular Weight: 425.6
EINECS: 207-417-9
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 0.36
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1.46
ACD/KOC (pH 7.4): 2.92
H bond acceptors: 4
H bond donors: 2
Freely Rotating Bonds: 1
Heavy Atom Count: 31
Formal Charge: 0
Complexity: 876
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 10
Defined Bond StereoCenter Count: 0
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.59
Molar Refractivity: 120.83 cm3
Molar Volume: 357.7 cm3
Surface Tension: 48.8 dyne/cm
Density: 1.18 g/cm3
Flash Point: 311.8°C
Enthalpy of Vaporization: 101.34 kJ/mol
Boiling Point: 592°C at 760 mmHg
Vapour Pressure: 1.75E-16 mmHg at 25°C
The appearance of Jervine (CAS NO.469-59-0) is white crystalline solid.
The molecular structure of Jervine with CAS NO.of 469-59-0
Production
Jervine (CAS NO.469-59-0) is a steroidal alkaloid which is derived from the veratrum plant genus.
Toxicity Data With Reference
| 1. | orl-rbt TDLo:66,700 µg/kg (female 7D post):TER | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 136 (1971),1174. | ||
| 2. | orl-rat LDLo:240 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 149 (1975),302. | ||
| 3. | orl-mus LDLo:180 mg/kg | PSEBAA Proceedings of the Society for Experimental Biology and Medicine. 149 (1975),302. | ||
| 4. | scu-mus LD50:29 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 113 (1955),89. | ||
| 5. | ivn-mus LD50:9300 µg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 82 (1944),167. | ||
| 6. | orl-ham LDLo:80 mg/kg | TJADAB Teratology, A Journal of Abnormal Development. 17 (1978),327. |
Safety Profile
Poison by ingestion, intravenous, and subcutaneous routes. An experimental teratogen. Experimental reproductive effects. A natural toxin found in some plants. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes: Xn 
Risk Statements: 22
R22:Harmful if swallowed.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: WG9700000
Specification
1.Removal in wastewater treatment of Jervine (CAS NO.469-59-0):
Total removal:23.33 percent
Total biodegradation:0.27 percent
Total sludge adsorption:23.06 percent
Total to air:0.00 percent
(using 10000 hr Bio P,A,S)
2.Physiological effects
Jervine (CAS NO.469-59-0) is a potent teratogen causing birth defects in vertebrates. In severe cases it can cause cyclopia and holoprosencephaly. Similar to cyclopamine, which also occurs in the veratrum genus, it is a teratogen implicated in birth defects when consumed by animals during a certain period of their gestation.
3.Mechanism of action
The biological activity of Jervine (CAS NO.469-59-0) is mediated via its interaction with the 7 pass trans membrane protein smoothened. Jervine binds with and inhibits smoothened, when smoothened inhibited, the GLI1 trancription cannot be activated and hedgehog target genes cannot be transcribed.