Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 636
- Core Entity Id
- 3900
- Source Entity Count
- 1
- Preferred Name
- 23s-methylcholest
- Name En
- Pubchem Id
- 21610143
- Smiles Canonical
- CC(C)CC(C)CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
- Molecular Formula
- C28H48O
- Molecular Weight
- 400.6910
- Inchikey
- WBAMVVMXWWWSLU-ZRUUVFCLSA-N
- Inchi
- InChI=1S/C28H48O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,18-20,22-26,29H,8-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
- Isomeric Smiles
- C[C@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.6347
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
23s- Methylcholest
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23s-methylcholest
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
23s-methylcholest
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
23s- Methylcholest
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004175
Tcmid
38183
Pub Chem
21610143
Tcmbank
TCMBANKIN006141
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H48O/c1-18(2)15-19(3)16-20(4)24-9-10-25-23-8-7-21-17-22(29)11-13-27(21,5)26(23)12-14-28(24,25)6/h7,18-20,22-26,29H,8-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
Mol Wt
400.6910000000002
Smiles
CC(C)CC(C)CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Mol Log P
7.63470000000001
In Ch Ikey
WBAMVVMXWWWSLU-ZRUUVFCLSA-N
Num Hdonors
1
Drug Likeness
0.47
Num Hacceptors
1
Isomeric Smiles
C[C@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CC(C)C
Canonical Smiles
CC(C)CC(C)CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Molecular Formula
C28H48O
Molecular Formula
C28H48O
Num Rotatable Bonds
5