Summary

IMPPAT Phytochemical identifier: IMPHY001737

Phytochemical name: (20S)-20,28-Epoxytaraxastera-21-ene-3beta-ol

Synonymous chemical names:
20beta28-epoxytaraxaster-21-en-3beta-ol

External chemical identifiers:
CID:16083125, ChEMBL:CHEMBL524438, ZINC:ZINC000042889287

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]13[C@@H]2[C@H](C)[C@@](C)(OC1)C=C3)C)C

InChI:
InChI=1S/C30H48O2/c1-19-24-20-8-9-22-26(4)12-11-23(31)25(2,3)21(26)10-13-28(22,6)27(20,5)14-16-30(24)17-15-29(19,7)32-18-30/h15,17,19-24,31H,8-14,16,18H2,1-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-,30-/m0/s1

InChIKey:
DNRPRCNFCIXWMI-RWENRCFFSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@H]C)[C@@]C)OC6))C=C6)))))))))))))C)))))C

Functional groups:
CC=CC, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCC4C5CCC6CCCCC6C5CCC4C2CC1OC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC21)OC3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(CC1)CC23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.069

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Chemical structure download