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
- 16559
- Core Entity Id
- 21574
- Source Entity Count
- 1
- Preferred Name
- Delphinidin-3-arabinoside
- Name En
- Pubchem Id
- 138108771
- Smiles Canonical
- C1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Molecular Formula
- C20H19ClO11
- Molecular Weight
- 470.8140
- Inchikey
- GAULMASLJMFDEL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O11.ClH/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7;/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26);1H
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(O4)CO)O)O)O)O.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- -2.2693
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delphinidin-3-arabinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphinidin-3-arabinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delphinidin-3-arabinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delphinidin-3-arabinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023136
Npass
NPC239632
Tcmid
5011
Pub Chem
138108771
Tcmbank
TCMBANKIN029380
Etcm Ingredient
Delphinidin-3-arabinoside
Itcmdb Generated
ITX-INGREDIENT-7A50CED40346
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H18O11.ClH/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7;/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26);1H
Mol Wt
470.8140000000001
Smiles
C1C(C(C(C(O1)OC2=C([O+]=C3C=C(C=C(C3=C2)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Mol Log P
-2.269299999999999
In Ch Ikey
GAULMASLJMFDEL-UHFFFAOYSA-N
Num Hdonors
8
Drug Likeness
0.151
Num Hacceptors
10
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(O4)CO)O)O)O)O.[Cl-]
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(O4)CO)O)O)O)O.[Cl-]
Molecular Weight
470.060
Molecular Formula
C20H19ClO11
Molecular Formula
C20H19O11+
Molecular Formula
C20H19ClO11
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.191
Quantitative Estimate Of Drug Likeness（Qed）
0.214