Summary

IMPPAT Phytochemical identifier: IMPHY004427

Phytochemical name: Ergosta-5,7-dien-3beta-ol

Synonymous chemical names:
22-dehydrocampesterol, ergosta-5,7-dien-3beta-ol

External chemical identifiers:
CID:5326970, ChEBI:66918, ZINC:ZINC000016051735, SureChEMBL:SCHEMBL5133206

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C

InChI:
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18-20,22,24-26,29H,7-8,11-17H2,1-6H3/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1

InChIKey:
ZKQRGSXITBHHPC-VVQHAZRASA-N

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

Functional groups:
CC1=CC=C(C)CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2=C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 2.876

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Chemical structure download