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
- 31846
- Core Entity Id
- 38588
- Source Entity Count
- 1
- Preferred Name
- Rhinacanthin d
- Name En
- Pubchem Id
- 465430
- Smiles Canonical
- CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4
- Molecular Formula
- C23H20O7
- Molecular Weight
- 408.4060
- Inchikey
- OBJIGRUMXMZJRX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,24H,10-12H2,1-2H3
- Isomeric Smiles
- CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 3.7231
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhinacanthin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhinacanthin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhinacanthin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rhinacanthin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
179461-46-2
Role
alias
Source
HERB_v2
Preferred
No
Name
179461-46-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,3-benzodioxole-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,3-benzodioxole-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66304
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66304
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462963
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60939226
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60939226
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134847
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134847
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhinacanthin-D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhinacanthin-D
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3-(3-hydroxy-1,4-dioxo-2-naphthyl)-2,2-dimethyl-propyl] 1,3-benzodioxole-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-(3-hydroxy-1,4-dioxo-2-naphthyl)-2,2-dimethyl-propyl] 1,3-benzodioxole-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
179461-46-23-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,3-benzodioxole-5-carboxylateCHEBI:66304CHEMBL462963DTXSID60939226Q27134847Rhinacanthin-D[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate[3-(3-hydroxy-1,4-dioxo-2-naphthyl)-2,2-dimethyl-propyl] 1,3-benzodioxole-5-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042219
Tcmid
18756
Pub Chem
465430
Tcmbank
TCMBANKIN043569
Etcm Ingredient
Rhinacanthin D
Itcmdb Generated
ITX-INGREDIENT-AED852377662
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,24H,10-12H2,1-2H3
Mol Wt
408.4060000000002
Smiles
CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4
Mol Log P
3.723100000000001
In Ch Ikey
OBJIGRUMXMZJRX-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18771.mol2
Reference
1555
Num Hdonors
1
Drug Likeness
0.594
Num Hacceptors
7
Isomeric Smiles
CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4
Canonical Smiles
CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4
Herb Alias Names
Rhinacanthin-D179461-46-2CHEBI:66304[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,3-benzodioxole-5-carboxylateCHEMBL462963DTXSID60939226Q27134847[3-(3-hydroxy-1,4-dioxo-2-naphthyl)-2,2-dimethyl-propyl] 1,3-benzodioxole-5-carboxylate
Molecular Weight
408.120
Molecular Weight
408.4 g/mol
Molecular Formula
C23H20O7
Molecular Formula
C23H20O7
Molecular Formula
C23H20O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.069
Quantitative Estimate Of Drug Likeness（Qed）
0.426