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
- 10968
- Core Entity Id
- 15356
- Source Entity Count
- 1
- Preferred Name
- Anthraxin
- Name En
- Pubchem Id
- 101515731
- Smiles Canonical
- CC(CC1=CC(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O
- Molecular Formula
- C21H16O9
- Molecular Weight
- 412.3500
- Inchikey
- YVQRJFLHBROXON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H16O9/c1-8(22)4-16-19(27)20(28)18-15(29-16)7-13(26)17-12(25)6-14(30-21(17)18)9-2-3-10(23)11(24)5-9/h2-3,5-8,22-24,26-27H,4H2,1H3
- Isomeric Smiles
- CC(CC1=C(C(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3121
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anthraxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anthraxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anthraxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229052
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229052
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dioneCHEBI:229052
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016298
Tcmid
1371
Pub Chem
1015157315319378
Tcmbank
TCMBANKIN000590
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H16O9/c1-8(22)4-16-19(27)20(28)18-15(29-16)7-13(26)17-12(25)6-14(30-21(17)18)9-2-3-10(23)11(24)5-9/h2-3,5-8,22-24,26-27H,4H2,1H3
Mol Wt
412.3500000000001
Smiles
CC(CC1=CC(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O
Mol Log P
2.312100000000003
In Ch Ikey
YVQRJFLHBROXON-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.251
Num Hacceptors
9
Isomeric Smiles
CC(CC1=C(C(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O
Canonical Smiles
CC(CC1=C(C(=O)C2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
CHEBI:2290522-(3,4-dihydroxyphenyl)-5,9-dihydroxy-8-(2-hydroxypropyl)pyrano[2,3-h]chromene-4,10-dione
Molecular Weight
396.3 g/mol
Molecular Formula
C21H16O8
Molecular Formula
C21H16O9
Num Rotatable Bonds
3