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
- 13494
- Core Entity Id
- 18168
- Source Entity Count
- 1
- Preferred Name
- Calycosin b
- Name En
- Pubchem Id
- 102305830
- Smiles Canonical
- COC1=C(C(=C(C=C1)C2=C(C3=C(C4=C(C=C3O2)OCO4)O)C=O)OC)O
- Molecular Formula
- C18H14O8
- Molecular Weight
- 358.3020
- Inchikey
- KOXGEVMVKXGNSJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O8/c1-22-10-4-3-8(17(23-2)14(10)20)16-9(6-19)13-11(26-16)5-12-18(15(13)21)25-7-24-12/h3-6,20-21H,7H2,1-2H3
- Isomeric Smiles
- COC1=C(C(=C(C=C1)C2=C(C3=C(C4=C(C=C3O2)OCO4)O)C=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0694
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calycosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calycosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calycosin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019430
Tcmid
3006
Pub Chem
102305830
Tcmbank
TCMBANKIN037130
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H14O8/c1-22-10-4-3-8(17(23-2)14(10)20)16-9(6-19)13-11(26-16)5-12-18(15(13)21)25-7-24-12/h3-6,20-21H,7H2,1-2H3
Mol Wt
358.302
Smiles
COC1=C(C(=C(C=C1)C2=C(C3=C(C4=C(C=C3O2)OCO4)O)C=O)OC)O
Mol Log P
3.0694
In Ch Ikey
KOXGEVMVKXGNSJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03006.mol2
Reference
5208
Num Hdonors
2
Drug Likeness
0.685
Num Hacceptors
8
Isomeric Smiles
COC1=C(C(=C(C=C1)C2=C(C3=C(C4=C(C=C3O2)OCO4)O)C=O)OC)O
Canonical Smiles
COC1=C(C(=C(C=C1)C2=C(C3=C(C4=C(C=C3O2)OCO4)O)C=O)OC)O
Molecular Formula
C18H14O8
Molecular Formula
C18H14O8
Num Rotatable Bonds
4