Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29557
- Core Entity Id
- 36035
- Source Entity Count
- 1
- Preferred Name
- Petunidin-3-arabinoside
- Name En
- Pubchem Id
- 22283732
- Smiles Canonical
- COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O.[Cl-]
- Molecular Formula
- C21H21O11+
- Molecular Weight
- 449.3880
- Inchikey
- XYWFSSFJPFAYCA-UHFFFAOYSA-O
- Inchi
- InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0297
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petunidin-3-arabinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petunidin-3-arabinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petunidin-3-arabinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
petunidin-3-arabinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4926B
Role
alias
Source
itcmdb_public
Preferred
No
Name
4926B
Role
alias
Source
HERB_v2
Preferred
No
Name
791719-63-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
791719-63-6
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4926B791719-63-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039373
Tcmid
17011
Pub Chem
2228373291810653
Tcmbank
TCMBANKIN015465
Etcm Ingredient
Petunidin-3-arabinoside
Itcmdb Generated
ITX-INGREDIENT-8CD5689840A1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1
Mol Wt
449.3880000000001
Smiles
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O.[Cl-]
Mol Log P
1.029700000000001
In Ch Ikey
XYWFSSFJPFAYCA-UHFFFAOYSA-O
Num Hdonors
7
Drug Likeness
0.223
Num Hacceptors
10
Isomeric Smiles
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O
Herb Alias Names
4926B791719-63-6
Molecular Weight
484.080
Molecular Weight
484.8 g/mol
Molecular Formula
C21H21ClO11
Molecular Formula
C21H21ClO11
Molecular Formula
C21H21O11+
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.388
Quantitative Estimate Of Drug Likeness（Qed）
0.223