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
- 10980
- Core Entity Id
- 15369
- Source Entity Count
- 1
- Preferred Name
- Anticancer benzenoid pmv70p691-58
- Name En
- Pubchem Id
- 12181418
- Smiles Canonical
- CC(C(=O)C1=CC(=C(C=C1)O)OC)O
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- XADGCRVOLDLTQY-LURJTMIESA-N
- Inchi
- InChI=1S/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3/t6-/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)C1=CC(=C(C=C1)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9643
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anticancer Benzenoid PMV70P691-58
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anticancer benzenoid pmv70p691-58
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anticancer benzenoid pmv70p691-58
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anticancer benzenoid pmv70p691-58
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:223183
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:223183
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:223183
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016311
Npass
NPC258903
Tcmid
1386
Pub Chem
12181418
Tcmbank
TCMBANKIN041933
Etcm Ingredient
Anticancer Benzenoid PMV70P691-58
Itcmdb Generated
ITX-INGREDIENT-1E4EBFF287E0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H12O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,11-12H,1-2H3/t6-/m0/s1
Mol Wt
196.202
Smiles
CC(C(=O)C1=CC(=C(C=C1)O)OC)O
Mol Log P
0.9642999999999997
In Ch Ikey
XADGCRVOLDLTQY-LURJTMIESA-N
Mol2 Path
/TCM_database/2007_3d_all/01386.mol2
Reference
5038
Num Hdonors
2
Drug Likeness
0.707
Num Hacceptors
4
Isomeric Smiles
C[C@@H](C(=O)C1=CC(=C(C=C1)O)OC)O
Canonical Smiles
CC(C(=O)C1=CC(=C(C=C1)O)OC)O
Herb Alias Names
CHEBI:223183
Molecular Weight
196.070
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.707