IngredientID 5885

△4-cholestenone

C27H44O

Relationship Network

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Herb: 3Ingredient: 1Target: 12Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5885
Core Entity Id: 9726
Source Entity Count: 1
Preferred Name: △4-cholestenone
Name En
Pubchem Id: 440
Smiles Canonical: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Molecular Formula: C27H44O
Molecular Weight: 384.6480
Inchikey: NYOXRYYXRWJDKP-GYKMGIIDSA-N
Inchi: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3
Isomeric Smiles: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Cas Id: 80868-58-2
Ob Score: 37.1809
Mol Logp: 7.5969
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.4770
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

△4-Cholestenone

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

4-Cholesten-3-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

4-Cholesten-3-one

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-Cholesten-3-one

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

4-cholesten-3-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

4-cholesten-3-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

△4-Cholestenone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

△4-cholestenone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

△4-cholestenone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

()-4-Cholesten-3-one

Role

alias

Source

TCMBank

Preferred

Name

(+)-4-Cholesten-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-4-Cholesten-3-one

Role

alias

Source

HERB_v2

Preferred

Name

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

TCMBank

Preferred

Name

(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

TCMBank

Preferred

Name

10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

HERB_v2

Preferred

Name

10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

188174_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

26720_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

3-Keto-4-cholestene

Role

alias

Source

TCMBank

Preferred

Name

3-Keto-4-cholestene

Role

alias

Source

HERB_v2

Preferred

Name

3-Keto-4-cholestene

Role

alias

Source

itcmdb_public

Preferred

Name

3-Oxo-4-cholestene

Role

alias

Source

TCMBank

Preferred

Name

3-Oxo-4-cholestene

Role

alias

Source

HERB_v2

Preferred

Name

3-Oxo-4-cholestene

Role

alias

Source

itcmdb_public

Preferred

Name

3-Oxocholest-4-ene

Role

alias

Source

itcmdb_public

Preferred

Name

3-Oxocholest-4-ene

Role

alias

Source

HERB_v2

Preferred

Name

4-Cholestenone

Role

alias

Source

HERB_v2

Preferred

Name

4-Cholestenone

Role

alias

Source

itcmdb_public

Preferred

Name

601-57-0

Role

alias

Source

itcmdb_public

Preferred

Name

601-57-0

Role

alias

Source

HERB_v2

Preferred

Name

80868-58-2

Role

alias

Source

TCMBank

Preferred

Name

9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Role

alias

Source

HERB_v2

Preferred

Name

C00599

Role

alias

Source

TCMBank

Preferred

Name

CERAPP_28175

Role

alias

Source

HERB_v2

Preferred

Name

CERAPP_28175

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:16175

Role

alias

Source

TCMBank

Preferred

Name

Cholestenone

Role

alias

Source

itcmdb_public

Preferred

Name

Cholestenone

Role

alias

Source

HERB_v2

Preferred

Name

Cholestenone (delta 4)

Role

alias

Source

HERB_v2

Preferred

Name

Cholestenone (delta 4)

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID50862271

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID50862271

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 210-005-1

Role

alias

Source

TCMBank

Preferred

Name

LMST01010015

Role

alias

Source

TCMBank

Preferred

Name

NCIOpen2_008122

Role

alias

Source

itcmdb_public

Preferred

Name

NCIOpen2_008122

Role

alias

Source

HERB_v2

Preferred

Name

NSC 134926

Role

alias

Source

TCMBank

Preferred

Name

NSC 63000

Role

alias

Source

TCMBank

Preferred

Name

NSC-134926

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-134926

Role

alias

Source

HERB_v2

Preferred

Name

NSC-63000

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-63000

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1688732

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1688732

Role

alias

Source

itcmdb_public

Preferred

Name

ST5308569

Role

alias

Source

TCMBank

Preferred

Name

ZINC03861362

Role

alias

Source

TCMBank

Preferred

Name

cholest-4-en-3-one

Role

alias

Source

HERB_v2

Preferred

Name

cholest-4-en-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

delta(sup 4)-Cholestenone

Role

alias

Source

itcmdb_public

Preferred

Name

delta(sup 4)-Cholestenone

Role

alias

Source

TCMBank

Preferred

Name

delta(sup 4)-Cholestenone

Role

alias

Source

HERB_v2

Preferred

Name

delta-4-Cholesten-3-one

Role

alias

Source

itcmdb_public

Preferred

Name

delta-4-Cholesten-3-one

Role

alias

Source

HERB_v2

Preferred

Name

△4-cholestenone

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

4-Cholesten-3-One()-4-Cholesten-3-one(+)-4-Cholesten-3-one(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one188174_ALDRICH26720_FLUKA3-Keto-4-cholestene3-Oxo-4-cholestene3-Oxocholest-4-ene4-Cholestenone601-57-080868-58-29a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-oneC00599CERAPP_28175CHEBI:16175CholestenoneCholestenone (delta 4)DTXSID50862271EINECS 210-005-1LMST01010015NCIOpen2_008122NSC 134926NSC 63000NSC-134926NSC-63000SCHEMBL1688732ST5308569ZINC03861362cholest-4-en-3-onedelta(sup 4)-Cholestenonedelta-4-Cholesten-3-one

Cross References

Trusted external identifiers retained for this final record.

Cas

80868-58-2

Herb

HBIN010298HBIN010299

Npass

NPC189406NPC35734

Tcmid

24564

Tcmsp

MOL013112

Sym Map

SMIT13809SMIT27672

Pub Chem

44091477

Tcmbank

TCMBANKIN059250

Etcm Ingredient

4-Cholesten-3-one

Itcmdb Generated

ITX-INGREDIENT-15A3381D8B4BITX-INGREDIENT-D34AF4E9F51D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

Mol Wt

384.6480000000002

Cas Id

80868-58-2

Smiles

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

Mol Log P

7.596900000000009

Version

v1,v2v2

In Ch Ikey

NYOXRYYXRWJDKP-GYKMGIIDSA-NNYOXRYYXRWJDKP-UHFFFAOYSA-N

Ob Score

37.1809087337.18090937.181

Suppress

Num Hdonors

Drug Likeness

0.477

Num Hacceptors

Isomeric Smiles

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)CC[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

Molecule Weight

384.71

Canonical Smiles

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C

Herb Alias Names

cholest-4-en-3-one601-57-0Cholestenone3-Oxocholest-4-ene3-Oxo-4-cholestenedelta(sup 4)-Cholestenone(+)-4-Cholesten-3-one3-Keto-4-cholesteneCholestenone (delta 4)

Molecular Weight

384.340

Molecular Weight

384.64

Molecular Formula

C27H44O

Molecular Formula

C27H44O

Molecular Formula

C27H44O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.582

Quantitative Estimate Of Drug Likeness（Qed）

0.446