Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36683
- Core Entity Id
- 43970
- Source Entity Count
- 1
- Preferred Name
- Wenjine
- Name En
- Pubchem Id
- 101603568
- Smiles Canonical
- CC1(C2=CC3C(O3)(CCC4C(O4)(CC2(OO1)O)C)C)C
- Molecular Formula
- C15H22O5
- Molecular Weight
- 282.3360
- Inchikey
- KQFWIVNLLMSUTP-LDYQCGSLSA-N
- Inchi
- InChI=1S/C15H22O5/c1-12(2)9-7-11-13(3,18-11)6-5-10-14(4,17-10)8-15(9,16)20-19-12/h7,10-11,16H,5-6,8H2,1-4H3/b9-7-/t10-,11+,13-,14+,15-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@](O3)(C[C@]4(/C(=C\[C@H]1O2)/C(OO4)(C)C)O)C
- Cas Id
- 120727-00-6
- Ob Score
- 47.9280
- Mol Logp
- 1.8407
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wenjine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Wenjine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wenjine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wenjine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
wenjine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
wenjine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
120727-00-6
Herb
HBIN048228
Tcmsp
MOL000906
Sym Map
SMIT03406
Pub Chem
101603568
Tcmbank
TCMBANKIN007142
Etcm Ingredient
wenjine
Itcmdb Generated
ITX-INGREDIENT-19A887A22986
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O5/c1-12(2)9-7-11-13(3,18-11)6-5-10-14(4,17-10)8-15(9,16)20-19-12/h7,10-11,16H,5-6,8H2,1-4H3/b9-7-/t10-,11+,13-,14+,15-/m0/s1
Mol Wt
282.336
Cas Id
120727-00-6
Smiles
CC1(C2=CC3C(O3)(CCC4C(O4)(CC2(OO1)O)C)C)C
Mol Log P
1.8407
Version
v1,v2
In Ch Ikey
KQFWIVNLLMSUTP-LDYQCGSLSA-N
Ob Score
47.92847.9280765247.928077
Suppress
0
Num Hdonors
1
Drug Likeness
0.417
Num Hacceptors
5
Isomeric Smiles
C[C@]12CC[C@H]3[C@](O3)(C[C@]4(/C(=C\[C@H]1O2)/C(OO4)(C)C)O)C
Molecule Weight
282.37
Canonical Smiles
CC1(C2=CC3C(O3)(CCC4C(O4)(CC2(OO1)O)C)C)C
Molecular Weight
282.150
Molecular Weight
282.33
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.352
Quantitative Estimate Of Drug Likeness（Qed）
0.417