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Jervine

PubChem CID: 10098

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Compound Synonyms JERVINE, 469-59-0, Jerwiny [Polish], Jerwiny, Iervin, 11-Ketocyclopamine, jervin, HSDB 3502, NSC 7520, EINECS 207-417-9, NSC 23898, UNII-19V3ECX465, BRN 0059109, (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-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, 19V3ECX465, JERVINE [HSDB], NSC-7520, JERVINE [MI], MFCD01684066, NSC-23898, CHEBI:6088, CHEMBL186779, DTXSID70895026, Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3beta,23beta)-, 17,23beta-Epoxy-3beta-hydroxyveratraman-11-one, Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3-beta,23-beta)-, 4-27-00-03590 (Beilstein Handbook Reference), NSC23898, 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-, NSC7520, Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3.beta.,23.beta.)-, (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-spiro[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, 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)-, C27H39NO3, 17,23.beta.-Epoxy-3.beta.-hydroxyveratraman-11-one, Veratraman-11-one,23-epoxy-3-hydroxy-, (3.beta.,23.beta.)-, Jervine?, WLN: L D6 B566 CV FX DU LUTJ A1 E1 OQ F-& CT56 BOX FMTJ D1 H1, (1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-5'-hydroxy-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro(furo(3,2-b)pyridine-2,14'-tetracyclo(8.7.0.02,7.011,16)heptadecane)-7',15'-dien-17'-one, (1'S,2R,2'R,3R,3aS,5'S,6S,7aR,10'S,11'S)-5'-hydroxy-2',3,6,15'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.02,7.011,16]heptadecane]-7',15'-dien-17'-one, (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethyl-spiro(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, (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-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, 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-, Spiro[9H-benzo[a]fluorene-9,2-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-, Jervine (Standard), JervineJerwiny [Polish], SCHEMBL61568, HY-N0836R, DTXCID701324585, GLXC-02574, EX-A4773, HY-N0836, MSK20550, BDBM50170645, HB3083, Jervine, >=98% (HPLC), powder, s4747, AKOS025405251, CCG-208226, FJ24747, AC-33966, BS-17082, DA-54523, 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-, 17,23betaEpoxy3betahydroxyveratraman11one, J0009, NS00009537, 17,23 beta-epoxy-3 beta-hydroxyveratraman-11-one, Q3278036, (3?,23?)-17,23-Epoxy-3-hydroxyveratraman-11-one, Veratraman11one, 17,23epoxy3hydroxy, (3beta,23beta), (3beta, 23beta)-17,23-Epoxy-3-hydroxyveratraman-11-one, (3beta,23beta)-17,23-Epoxy-3-hydroxyveratraman-11-one, Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3-beta,23-beta)-(9CI), Veratraman-11-one, 17,23-epoxy-3-hydroxy-, (3beta,23beta)-(9CI), (2'R,3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,1 1bR)-2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11b-hexad ecahydro-3-hydroxy-3',6',10,11b-tetramethyl-Spiro[9H -benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-11(1 H)-one, (3S,3'R,3'AS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-Hydroxy-3',6',10,11b-tetramethyl-spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexah, (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-Hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one, 207-417-9, 5''-hydroxy-2'',3,6,15''-tetramethyl-(1''S,2''R,2''R,3R,3aS,5''S,6S,7aR,10''S,11''S)-spiro[perhydrofuro[3,2-b]pyridine-2,14''-tetracyclo[8.7.0.02,7.011,16]heptadeca-7'',15''-diene]-17''-one, 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-, Spiro(9Hbenzo(a)fluorene9,2'(3'H)furo(3,2b)pyridin)11(1H)one, 2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a,11bhexadecahydro3hydroxy3',6',10,11btetramethyl
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 58.6
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CC3(CCC2C2CCC4CCCCC4C12)CC1CCCCC1C3
Np Classifier Class Piperidine alkaloids, Steroidal alkaloids
Deep Smiles O[C@H]CC[C@]C=CC[C@@H][C@@H]6C=O)C=CC)[C@]CC[C@@H]96)))O[C@H][C@H][C@H]5C))NC[C@H]C6)C)))))))))))))))C6))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1C2CC3(CCC2C2CCC4CCCCC4C12)CC1NCCCC1O3
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 876.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id Q15125, Q99720, P32352, Q15465, O42275, P81908, n.a.
Iupac Name (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-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
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT1898
Xlogp 2.9
Gsk 4 400 Rule False
Molecular Formula C27H39NO3
Scaffold Graph Node Bond Level O=C1C2=CC3(CCC2C2CC=C4CCCCC4C12)CC1NCCCC1O3
Prediction Swissadme 0.0
Inchi Key CLEXYFLHGFJONT-DNMILWOZSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8148148148148148
Logs -4.823
Rotatable Bond Count 0.0
Logd 3.809
Synonyms jervine
Esol Class Moderately soluble
Functional Groups CC(C)=C(C)C(C)=O, CC=C(C)C, CNC, CO, COC
Compound Name Jervine
Prediction Hob Swissadme 0.0
Exact Mass 425.293
Formal Charge 0.0
Monoisotopic Mass 425.293
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 425.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.312100600000001
Inchi InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
Smiles C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1
Nring 6.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids, Pseudoalkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Phlegmariurus Phlegmaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Prunus Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Prunus Serrulata (Plant) Rel Props:Source_db:npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140
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