Summary

IMPPAT Phytochemical identifier: IMPHY013614

Phytochemical name: Castanopsin

Synonymous chemical names:
castanopsin

External chemical identifiers:
CID:101316918, ZINC:ZINC000238738442

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)O)C

InChI:
InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)9-10-21-28(6)12-11-23(31)26(3,4)22(28)17-24(32)30(21,29)8/h9-10,20,22-24,31-32H,11-18H2,1-8H3/t20-,22-,23-,24+,27+,28+,29+,30-/m0/s1

InChIKey:
VXXSCSBVVAFHAE-JFINTUIJSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))C[C@H][C@@]C6=CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C))O))))C

Functional groups:
CC1=CC=C(C)CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2=C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.976

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Chemical structure download