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
- 16358
- Core Entity Id
- 21353
- Source Entity Count
- 1
- Preferred Name
- Decarboxycitrinone
- Name En
- Pubchem Id
- 10775271
- Smiles Canonical
- CC1=C(OC(=O)C2=C(C=C(C(=C12)C)O)O)C
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.2240
- Inchikey
- KSXQRSIXHZOLHH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4,13-14H,1-3H3
- Isomeric Smiles
- CC1=C(OC(=O)C2=C(C=C(C(=C12)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1295
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decarboxycitrinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decarboxycitrinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decarboxycitrinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
decarboxycitrinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r,4s)-6,8-dihydroxy-3,4,5-trimethylisocoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3r,4s)-6,8-dihydroxy-3,4,5-trimethylisocoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-dihydroxy-3,4,5-trimethylisochromen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-dihydroxy-3,4,5-trimethylisochromen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:208621
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:208621
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450945
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450945
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3r,4s)-6,8-dihydroxy-3,4,5-trimethylisocoumarin6,8-dihydroxy-3,4,5-trimethylisochromen-1-oneCHEBI:208621CHEMBL450945
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022909
Npass
NPC50455
Tcmid
32481
Pub Chem
10775271
Tcmbank
TCMBANKIN010150
Etcm Ingredient
Decarboxycitrinone
Itcmdb Generated
ITX-INGREDIENT-1D9F8D14CB93
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H12O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4,13-14H,1-3H3
Mol Wt
220.224
Smiles
CC1=C(OC(=O)C2=C(C=C(C(=C12)C)O)O)C
Mol Log P
2.12946
In Ch Ikey
KSXQRSIXHZOLHH-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.713
Num Hacceptors
4
Isomeric Smiles
CC1=C(OC(=O)C2=C(C=C(C(=C12)C)O)O)C
Canonical Smiles
CC1=C(OC(=O)C2=C(C=C(C(=C12)C)O)O)C
Herb Alias Names
6,8-dihydroxy-3,4,5-trimethylisochromen-1-oneCHEMBL450945CHEBI:208621(3r,4s)-6,8-dihydroxy-3,4,5-trimethylisocoumarin
Molecular Weight
220.070
Molecular Weight
220.22 g/mol
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.860
Quantitative Estimate Of Drug Likeness（Qed）
0.713