IngredientID 12353

Cholestanol

C27H48O

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Herb: 3Ingredient: 1Target: 7Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12353
Core Entity Id: 16900
Source Entity Count: 1
Preferred Name: Cholestanol
Name En
Pubchem Id: 3240
Smiles Canonical: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Molecular Formula: C27H48O
Molecular Weight: 388.6800
Inchikey: QYIXCDOBOSTCEI-QCYZZNICSA-N
Inchi: InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
Isomeric Smiles: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
Cas Id: 29466-38-4
Ob Score: 25.6336
Mol Logp: 7.4686
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 5
Drug Likeness: 0.5180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Beta-Cholestanol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cholestanol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-Cholestanol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Beta-Cholestanol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-cholestanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-cholestanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cholestanol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cholestanol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cholestanol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cholestanol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

beta-Cholestanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

cholestanol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

()-Dihydrocholesterol

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

118167-50-3

Role

alias

Source

TCMBank

Preferred

Name

29466-38-4

Role

alias

Source

TCMBank

Preferred

Name

3beta-Hydroxy-5alpha-cholestane

Role

alias

Source

TCMBank

Preferred

Name

3beta-Hydroxycholestane

Role

alias

Source

TCMBank

Preferred

Name

47129_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

5alpha-Cholestan-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

5alpha-Cholestan-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

5alpha-Cholestan-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha-Cholestanol

Role

alias

Source

HERB_v2

Preferred

Name

5alpha-Cholestanol

Role

alias

Source

TCMBank

Preferred

Name

5alpha-Cholestanol

Role

alias

Source

itcmdb_public

Preferred

Name

5alpha-Dihydrocholesterol

Role

alias

Source

TCMBank

Preferred

Name

80-97-7

Role

alias

Source

itcmdb_public

Preferred

Name

80-97-7

Role

alias

Source

HERB_v2

Preferred

Name

CHOLESTANOL

Role

alias

Source

itcmdb_public

Preferred

Name

CHOLESTANOL

Role

alias

Source

HERB_v2

Preferred

Name

Cholestan-3-ol, (3beta,5alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Cholestan-3-ol, (3beta,5alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Cholestan-3-ol, (3beta,5alpha)-

Role

alias

Source

TCMBank

Preferred

Name

Cholestan-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

Cholestan-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Cholestan-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Cholestanol (VAN)

Role

alias

Source

TCMBank

Preferred

Name

D6128_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

Dihydrocholesterin

Role

alias

Source

HERB_v2

Preferred

Name

Dihydrocholesterin

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydrocholesterol

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydrocholesterol

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 201-315-8

Role

alias

Source

TCMBank

Preferred

Name

LMST01010077

Role

alias

Source

TCMBank

Preferred

Name

NSC 18188

Role

alias

Source

TCMBank

Preferred

Name

ZINC04262223

Role

alias

Source

TCMBank

Preferred

Name

Zymostanol

Role

alias

Source

itcmdb_public

Preferred

Name

Zymostanol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Cholestanol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Cholestanol

Role

alias

Source

itcmdb_public

Preferred

Name

Dihydro-cholesterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Beta-Cholestanol()-Dihydrocholesterol(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol118167-50-329466-38-43beta-Hydroxy-5alpha-cholestane3beta-Hydroxycholestane47129_SUPELCO5alpha-Cholestan-3beta-ol5alpha-Cholestanol5alpha-Dihydrocholesterol80-97-7Cholestan-3-ol, (3beta,5alpha)-Cholestan-3beta-olCholestanol (VAN)D6128_SIGMADihydrocholesterinDihydrocholesterolEINECS 201-315-8LMST01010077NSC 18188ZINC04262223ZymostanolDihydro-cholesterol

Cross References

Trusted external identifiers retained for this final record.

Cas

29466-38-480-97-7

Herb

HBIN018021HBIN020396HBIN023841

Npass

NPC71460

Tcmid

39033

Tcmsp

MOL005450MOL009672

Sym Map

SMIT07205SMIT10765

Pub Chem

32406432729666567106647157118129628062

Tcmbank

TCMBANKIN012652TCMBANKIN035271TCMBANKIN009804

Etcm Ingredient

Beta-CholestanolCholestanol

Itcmdb Generated

ITX-INGREDIENT-0AA4D9E55FFFITX-INGREDIENT-9DC78C941070

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

Mol Wt

388.6800000000002

Cas Id

29466-38-4

Smiles

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

Mol Log P

7.46860000000001

Version

v1,v2

In Ch Ikey

QYIXCDOBOSTCEI-QCYZZNICSA-N

Ob Score

25.63362325.6336234325.634

Suppress

Num Hdonors

Drug Likeness

0.518

Num Hacceptors

Isomeric Smiles

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C

Molecule Weight

388.75

Canonical Smiles

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

Herb Alias Names

Dihydrocholesterol80-97-75alpha-Cholestan-3beta-olZymostanol5alpha-CholestanolCHOLESTANOLDihydrocholesterinCholestan-3beta-olCholestan-3-ol, (3beta,5alpha)-

Molecular Weight

388.370

Molecular Weight

388.67

Molecular Formula

C27H48O

Molecular Formula

C27H48O

Molecular Formula

C27H48O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.1230.625

Quantitative Estimate Of Drug Likeness（Qed）

0.518