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
- 31852
- Core Entity Id
- 38595
- Source Entity Count
- 1
- Preferred Name
- Rhinacanthin n
- Name En
- Pubchem Id
- 10766384
- Smiles Canonical
- CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)O
- Molecular Formula
- C27H24O7
- Molecular Weight
- 460.4820
- Inchikey
- QGNLMSYURYKNII-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28-29H,13-14H2,1-3H3
- Isomeric Smiles
- CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8618
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhinacanthin N
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhinacanthin N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhinacanthin n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhinacanthin n
Role
preferred
Source
itcmdb_public
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-Hydroxy-4-methoxy-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
1-Hydroxy-4-methoxy-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
CHEMBL188737
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL188737
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-Hydroxy-4-methoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl esterCHEMBL188737
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042225
Tcmid
18762
Pub Chem
10766384
Tcmbank
TCMBANKIN037354
Etcm Ingredient
Rhinacanthin N
Itcmdb Generated
ITX-INGREDIENT-3B66E00E5A2A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28-29H,13-14H2,1-3H3
Mol Wt
460.4820000000002
Mol Log P
4.861800000000005
In Ch Ikey
QGNLMSYURYKNII-UHFFFAOYSA-N
Tcm Name
白鹤灵芝
Tcm Name2
BAI HE LING ZHI
Mol2 Path
/TCM_database/2007_3d_all/18777.mol2
Reference
1555
Num Hdonors
2
Tcm Name En
Bignose Rhiancanthus
Drug Likeness
0.399
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)O
Canonical Smiles
CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=C(C4=CC=CC=C4C(=C3)OC)O
Herb Alias Names
CHEMBL1887371-Hydroxy-4-methoxy-naphthalene-2-carboxylic acid 3-(3-hydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-2,2-dimethyl-propyl ester
Molecular Weight
460.150
Molecular Weight
460.5 g/mol
Molecular Formula
C27H24O7
Molecular Formula
C27H24O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.257
Quantitative Estimate Of Drug Likeness（Qed）
0.330