Summary

IMPPAT Phytochemical identifier: IMPHY010355

Phytochemical name: Calocinin

Synonymous chemical names:
calocinin

External chemical identifiers:
CID:189455

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Chemical structure information

SMILES:
CC([C@H]1CC[C@]2([C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)O[C@H]1C[C@@H](O)[C@@H]([C@@H](O1)C)O)O)O

InChI:
InChI=1S/C27H44O6/c1-15(28)19-9-12-27(31)21-6-5-17-13-18(33-23-14-22(29)24(30)16(2)32-23)7-10-25(17,3)20(21)8-11-26(19,27)4/h5,15-16,18-24,28-31H,6-14H2,1-4H3/t15?,16-,18?,19+,20?,21?,22+,23-,24+,25-,26+,27-/m0/s1

InChIKey:
OONXNTUZEDPBLV-NBEUKELOSA-N

DeepSMILES:
CC[C@H]CC[C@][C@]5C)CCCC6CC=C[C@]6C)CCCC6)O[C@H]C[C@@H]O)[C@@H][C@@H]O6)C))O))))))))))))))))))O)))))O

Functional groups:
CC=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.98

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Chemical structure download