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
- 31853
- Core Entity Id
- 38596
- Source Entity Count
- 1
- Preferred Name
- Rhinacanthin q
- Name En
- Pubchem Id
- 10005113
- Smiles Canonical
- CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC
- Molecular Formula
- C28H26O7
- Molecular Weight
- 474.5090
- Inchikey
- PLRHCWSHDGZDQF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3
- Isomeric Smiles
- CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.1648
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhinacanthin Q
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhinacanthin Q
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhinacanthin q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhinacanthin q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白鹤灵芝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HE LING ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bignose Rhiancanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4-Dimethoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dimethoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL184182
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL184182
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白鹤灵芝BAI HE LING ZHIBignose Rhiancanthus1,4-Dimethoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl esterCHEMBL184182[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042226
Tcmid
18763
Pub Chem
10005113
Tcmbank
TCMBANKIN037628
Etcm Ingredient
Rhinacanthin Q
Itcmdb Generated
ITX-INGREDIENT-BC8A58B0FDEE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3
Mol Wt
474.5090000000002
Mol Log P
5.164800000000005
In Ch Ikey
PLRHCWSHDGZDQF-UHFFFAOYSA-N
Tcm Name
白鹤灵芝
Tcm Name2
BAI HE LING ZHI
Mol2 Path
/TCM_database/2007_3d_all/18778.mol2
Reference
1555
Num Hdonors
1
Tcm Name En
Bignose Rhiancanthus
Drug Likeness
0.373
Num Hacceptors
7
Isomeric Smiles
CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC
Canonical Smiles
CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)OC
Herb Alias Names
CHEMBL184182[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate1,4-Dimethoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl ester
Molecular Weight
474.170
Molecular Weight
474.5 g/mol
Molecular Formula
C28H26O7
Molecular Formula
C28H26O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.491
Quantitative Estimate Of Drug Likeness（Qed）
0.278