Summary

IMPPAT Phytochemical identifier: IMPHY013094

Phytochemical name: Holadienine

Synonymous chemical names:
holadienine

External chemical identifiers:
CID:12310532, ZINC:ZINC000153384347

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Chemical structure information

SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C

InChI:
InChI=1S/C22H31NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h8,10,12,14,17-20H,4-7,9,11,13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1

InChIKey:
PSOQPSXOOXHHBU-LJZXKFISSA-N

DeepSMILES:
O=CC=C[C@]C=C6)CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8)C))C))))))))))))))C

Functional groups:
CC1=CC(=O)C=CC1, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1

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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 alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.718

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Chemical structure download