Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 908
- Core Entity Id
- 4203
- Source Entity Count
- 1
- Preferred Name
- (24r-alpha-methyl cholest-8(14)-enol
- Name En
- Pubchem Id
- 91750706
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])C(=C3[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])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C28H48O
- Molecular Weight
- 400.6910
- Inchikey
- AWYDNKRGSOPYQB-MRAXGQJQSA-N
- Inchi
- InChI=1S/C28H48O/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/h18-22,24,26,29H,7-17H2,1-6H3/t19?,20?,21-,22-,24+,26?,27-,28+/m0/s1
- Isomeric Smiles
- CC(C)C(C)CCC(C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@@]4(C3CC[C@]12C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.7788
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(24R-alpha-Methyl cholest-8(14)-enol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(24R-alpha-Methyl cholest-8(14)-enol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(24r-alpha-methyl cholest-8(14)-enol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(24r-alpha-methyl cholest-8(14)-enol
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
24-Methyl-5-.alpha.-cholest-8(14)-en-3-.beta.-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Methyl-5-.alpha.-cholest-8(14)-en-3-.beta.-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
AWYDNKRGSOPYQB-MRAXGQJQSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AWYDNKRGSOPYQB-MRAXGQJQSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山药SHAN YAOCommon Yam24-Methyl-5-.alpha.-cholest-8(14)-en-3-.beta.-olAWYDNKRGSOPYQB-MRAXGQJQSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004503
Tcmid
1423125501
Sym Map
SMIT16564
Pub Chem
91750706
Tcmbank
TCMBANKIN035790
Etcm Ingredient
(24R-alpha-Methyl cholest-8(14)-enol
Itcmdb Generated
ITX-INGREDIENT-797FF5831EB0ITX-INGREDIENT-8E92B2AC930F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H48O/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/h18-22,24,26,29H,7-17H2,1-6H3/t19?,20?,21-,22-,24+,26?,27-,28+/m0/s1
Mol Wt
400.6910000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]2([H])C(=C3[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])C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
7.778800000000009
In Ch Ikey
AWYDNKRGSOPYQB-MRAXGQJQSA-N
Tcm Name
山药
Tcm Name2
SHAN YAO
Mol2 Path
/TCM_database/2003_3d_all/5555.mol2
Reference
1399
Num Hdonors
1
Tcm Name En
Common Yam
Drug Likeness
0.467
Num Hacceptors
1
Isomeric Smiles
CC(C)C(C)CCC(C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@@]4(C3CC[C@]12C)C)O
Canonical Smiles
CC(C)C(C)CCC(C)C1CCC2=C3CCC4CC(CCC4(C3CCC12C)C)O
Herb Alias Names
24-Methyl-5-.alpha.-cholest-8(14)-en-3-.beta.-olAWYDNKRGSOPYQB-MRAXGQJQSA-N
Molecular Weight
400.370
Molecular Formula
C28H48O
Molecular Formula
C28H48O
Molecular Formula
C28H48O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.750
Quantitative Estimate Of Drug Likeness（Qed）
0.467