ITCMDBv1
IngredientID 934

(24s)-belta-methyl cholestanol

C28H50O

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
934
Core Entity Id
4232
Source Entity Count
1
Preferred Name
(24s)-belta-methyl cholestanol
Name En
Pubchem Id
119394
Smiles Canonical
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H]) [H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@]1([H])O[H]
Molecular Formula
C28H50O
Molecular Weight
402.7070
Inchikey
ARYTXMNEANMLMU-ATEDBJNTSA-N
Inchi
InChI=1S/C28H50O/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/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
Isomeric Smiles
C[C@H](CC[C@@H](C)C(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
Ob Score
25.8095
Mol Logp
7.7146
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(24S)-Belta-Methyl Cholestanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(24S)-belta-Methyl cholestanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24S)-belta-Methyl cholestanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24s)-belta-methyl cholestanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24s)-belta-methyl cholestanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
24beta-Ethylcholestanol
Role
alias
Source
HERB_v2
Preferred
No
Name
24beta-Ethylcholestanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24beta-Methyl cholestanol
Role
alias
Source
HERB_v2
Preferred
No
Name
24beta-Methyl cholestanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
474-60-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
474-60-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Campestanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Campestanol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Dihydrocampesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Dihydrocampesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-campestan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-campestan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Campestanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Campestanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocampesterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocampesterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergostan-3-ol, (3.beta.,5.alpha.,24R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergostan-3-ol, (3.beta.,5.alpha.,24R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Plant Sterols/Stanols
Role
alias
Source
HERB_v2
Preferred
No
Name
Plant Sterols/Stanols
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

山药SHAN YAOCommon Yam24beta-Ethylcholestanol24beta-Methyl cholestanol474-60-25alpha-Campestanol5alpha-Dihydrocampesterol5alpha-campestan-3beta-olCampestanolDihydrocampesterinErgostan-3-ol, (3.beta.,5.alpha.,24R)-Plant Sterols/Stanols

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004532
Npass
NPC124893
Tcmid
1422514226255072550832557
Tcmsp
MOL005428
Sym Map
SMIT07188SMIT16560SMIT16561SMIT18885
Tcm Id
15729
Pub Chem
119394
Tcmbank
TCMBANKIN027267
Etcm Ingredient
(24S)-belta-Methyl cholestanol
Itcmdb Generated
ITX-INGREDIENT-E979861BF140ITX-INGREDIENT-E9ACEEF42A38

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H50O/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/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
Mol Wt
402.7070000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H]) [H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@]1([H])O[H]
Mol Log P
7.714600000000011
Version
v1,v2
In Ch Ikey
ARYTXMNEANMLMU-ATEDBJNTSA-N
Ob Score
25.809524325.81
Suppress
1
Tcm Name
山药
Tcm Name2
SHAN YAO
Mol2 Path
/TCM_database/2003_3d_all/5549.mol2
Reference
1399
Num Hdonors
1
Tcm Name En
Common Yam
Drug Likeness
0.499
Num Hacceptors
1
Isomeric Smiles
C[C@H](CC[C@@H](C)C(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
402.78
Canonical Smiles
CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Herb Alias Names
Campestanol474-60-25alpha-campestan-3beta-olErgostan-3-ol, (3.beta.,5.alpha.,24R)-Plant Sterols/Stanols24beta-Ethylcholestanol5alpha-Dihydrocampesterol24beta-Methyl cholestanolDihydrocampesterin5alpha-Campestanol
Molecular Weight
402.390
Molecular Formula
C28H50O
Molecular Formula
C28H50O
Molecular Formula
C28H50O
Num Rotatable Bonds
5
Link Ingredient Id
7188.0
Fda Maximum Daily Dose (Fdamdd)
0.246
Quantitative Estimate Of Drug Likeness（Qed）
0.499