Summary

IMPPAT Phytochemical identifier: IMPHY004892

Phytochemical name: Seocalcitol

Synonymous chemical names:
2,6-dimethyl-octa-1,7-diene-3,6-diol, 2,6-dimethyl-octa-3,7-diene-2,6-diol, 3,7-dimethyl-octa-1,7-dien-3,6-diol

External chemical identifiers:
CID:5288149, ChEMBL:CHEMBL1908376, ZINC:ZINC000003925433, FDASRS:Q0OZ0D9223, SureChEMBL:SCHEMBL12028975, MolPort-023-277-025

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Chemical structure information

SMILES:
CCC(/C=C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O

InChI:
InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1

InChIKey:
LVLLALCJVJNGQQ-SEODYNFXSA-N

DeepSMILES:
CCC/C=C/C=C/[C@H][C@H]CC[C@@H][C@]5C)CCC/C/6=CC=CC[C@@H]O)C[C@@H]C6=C))O)))))))))))))))))C))))))CC))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1=CC=C1CCCC2CCCC12

Scaffold Graph/Node level:
CC1CCCCC1CCC1CCCC2CCCC21

Scaffold Graph level:
CC1CCCCC1CCC1CCCC2CCCC21

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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: Vitamin d and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Vitamin D3 and derivatives

NP-Likeness score: 2.567

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Chemical structure download