Summary

IMPPAT Phytochemical identifier: IMPHY000227

Phytochemical name: Spergulatriol

Synonymous chemical names:
spergulatriol

External chemical identifiers:
CID:101967106, ZINC:ZINC000255261121

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@@]1(C)CCC(=C)[C@@H]1[C@H](C2)O)C)C)(C)C)O

InChI:
InChI=1S/C28H46O3/c1-16-8-11-26(5)22(16)18(30)15-28(7)23(26)17(29)14-20-25(4)12-10-21(31)24(2,3)19(25)9-13-27(20,28)6/h17-23,29-31H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21+,22-,23-,25+,26+,27-,28-/m1/s1

InChIKey:
QLYYJDGQTGKQSV-WTJCQLNZSA-N

DeepSMILES:
O[C@@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@H]%14[C@@]C)CCC=C)[C@@H]5[C@H]C9)O))))))))C))C)))))C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C1CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph/Node level:
CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
CC1CCC2C1CCC1C2CCC2C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.186

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Chemical structure download