Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6201
- Core Entity Id
- 10074
- Source Entity Count
- 1
- Preferred Name
- 4-methylcholest-7-enol
- Name En
- Pubchem Id
- 66727514
- 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])([H])C([H])(C([H])([H])[H])C([H])([H] )[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@@]4([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H]
- Molecular Formula
- C28H48O
- Molecular Weight
- 400.6910
- Inchikey
- JBTOBDCIXRFPJS-SRVMFFPESA-N
- Inchi
- InChI=1S/C28H48O/c1-19(18-29)8-6-9-20(2)24-13-14-25-22-11-12-23-21(3)10-7-16-27(23,4)26(22)15-17-28(24,25)5/h11,19-21,23-26,29H,6-10,12-18H2,1-5H3/t19?,20-,21?,23?,24-,25+,26+,27+,28-/m1/s1
- Isomeric Smiles
- CC1CCC[C@]2(C1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)CO)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.6363
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methylcholest-7-Enol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methylcholest-7-Enol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Methylcholest-7-enol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Methylcholest-7-enol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methylcholest-7-enol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methylcholest-7-enol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
多足蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO ZU JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common PoIypody
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL568348
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL568348
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
多足蕨DUO ZU JUECommon PoIypodySCHEMBL568348
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010688
Tcmid
25505
Sym Map
SMIT18884
Pub Chem
66727514
Tcmbank
TCMBANKIN048903
Etcm Ingredient
4-Methylcholest-7-enol
Itcmdb Generated
ITX-INGREDIENT-50C7493212EF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H48O/c1-19(18-29)8-6-9-20(2)24-13-14-25-22-11-12-23-21(3)10-7-16-27(23,4)26(22)15-17-28(24,25)5/h11,19-21,23-26,29H,6-10,12-18H2,1-5H3/t19?,20-,21?,23?,24-,25+,26+,27+,28-/m1/s1
Mol Wt
400.6910000000002
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])([H])C([H])(C([H])([H])[H])C([H])([H]
)[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])C4([H])[H])[C@@]4([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
7.636300000000009
Version
v1,v2
In Ch Ikey
JBTOBDCIXRFPJS-SRVMFFPESA-N
Suppress
0
Tcm Name
多足蕨
Tcm Name2
DUO ZU JUE
Mol2 Path
/TCM_database/2003_3d_all/5551.mol2
Reference
1415
Num Hdonors
1
Tcm Name En
Common PoIypody
Drug Likeness
0.454
Num Hacceptors
1
Isomeric Smiles
CC1CCC[C@]2(C1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)CO)C)C
Canonical Smiles
CC1CCCC2(C1CC=C3C2CCC4(C3CCC4C(C)CCCC(C)CO)C)C
Herb Alias Names
SCHEMBL568348
Molecular Weight
400.370
Molecular Weight
400.7 g/mol
Molecular Formula
C28H48O
Molecular Formula
C28H48O
Molecular Formula
C28H48O
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.470