Summary

IMPPAT Phytochemical identifier: IMPHY000306

Phytochemical name: Holadysine

Synonymous chemical names:
holadysine

External chemical identifiers:
CID:102093813, ZINC:ZINC000153045488

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Chemical structure information

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

InChI:
InChI=1S/C22H35NO/c1-5-17-20(24)13-19-16-7-6-14-12-15(23-4)8-10-21(14,2)18(16)9-11-22(17,19)3/h6,15-19,23H,5,7-13H2,1-4H3/t15-,16-,17+,18+,19+,21+,22-/m1/s1

InChIKey:
QCJJVDOQIBEJFX-YVBZONKWSA-N

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

Functional groups:
CC(C)=O, CC=C(C)C, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3C4CCCCC4=CCC3C2C1

Scaffold Graph/Node level:
OC1CC2CCC3C4CCCCC4CCC3C2C1

Scaffold Graph level:
CC1CC2CCC3C4CCCCC4CCC3C2C1

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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: Pregnane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.566

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Chemical structure download