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
- 15344
- Core Entity Id
- 20222
- Source Entity Count
- 1
- Preferred Name
- Crassifogenin c
- Name En
- Pubchem Id
- 70680261
- Smiles Canonical
- C1=CC(=C(C=C1C(=O)C(CC2(C(O2)O)C3=CC(=C(C=C3)O)O)O)O)O
- Molecular Formula
- C17H16O8
- Molecular Weight
- 348.3070
- Inchikey
- ZQMYSZALBVRKFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O8/c18-10-3-1-8(5-12(10)20)15(23)14(22)7-17(16(24)25-17)9-2-4-11(19)13(21)6-9/h1-6,14,16,18-22,24H,7H2
- Isomeric Smiles
- C1=CC(=C(C=C1C(=O)C(CC2(C(O2)O)C3=CC(=C(C=C3)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6868
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crassifogenin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Crassifogenin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
crassifogenin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-deoxy-1,4-bis(3,4-dihydroxyphenyl)pentodialdo-5,4-oxirose
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-deoxy-1,4-bis(3,4-dihydroxyphenyl)pentodialdo-5,4-oxirose
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65668
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65668
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134150
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134150
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-deoxy-1,4-bis(3,4-dihydroxyphenyl)pentodialdo-5,4-oxiroseCHEBI:65668Q27134150
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021649
Npass
NPC109779
Tcmid
34907
Pub Chem
70680261
Tcmbank
TCMBANKIN005249
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H16O8/c18-10-3-1-8(5-12(10)20)15(23)14(22)7-17(16(24)25-17)9-2-4-11(19)13(21)6-9/h1-6,14,16,18-22,24H,7H2
Mol Wt
348.307
Smiles
C1=CC(=C(C=C1C(=O)C(CC2(C(O2)O)C3=CC(=C(C=C3)O)O)O)O)O
Mol Log P
0.6867999999999999
In Ch Ikey
ZQMYSZALBVRKFN-UHFFFAOYSA-N
Num Hdonors
6
Drug Likeness
0.262
Num Hacceptors
8
Isomeric Smiles
C1=CC(=C(C=C1C(=O)C(CC2(C(O2)O)C3=CC(=C(C=C3)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C(=O)C(CC2(C(O2)O)C3=CC(=C(C=C3)O)O)O)O)O
Herb Alias Names
CHEBI:656683-deoxy-1,4-bis(3,4-dihydroxyphenyl)pentodialdo-5,4-oxiroseQ27134150
Molecular Weight
348.3 g/mol
Molecular Formula
C17H16O8
Molecular Formula
C17H16O8
Num Rotatable Bonds
5