Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31845
- Core Entity Id
- 38587
- Source Entity Count
- 1
- Preferred Name
- Rhinacanthin c
- Name En
- Pubchem Id
- 6474554
- Smiles Canonical
- CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
- Molecular Formula
- C25H30O5
- Molecular Weight
- 410.5100
- Inchikey
- CEPGYONTKGWENW-QIGLBIQCSA-N
- Inchi
- InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3/b16-6+,17-11+
- Isomeric Smiles
- C/C=C(\C)/CC/C=C(\C)/C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3733
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhinacanthin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhinacanthin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhinacanthin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rhinacanthin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
159278-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
159278-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (2E,6E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (2E,6E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl (2E,6E)-2,6-dimethylocta-2,6-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl (2E,6E)-2,6-dimethylocta-2,6-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66303
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66303
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhinacanthin-C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhinacanthin-C
Role
alias
Source
HERB_v2
Preferred
No
Name
T5Z47BVF6Z
Role
alias
Source
HERB_v2
Preferred
No
Name
T5Z47BVF6Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,6E)-2,6-dimethylocta-2,6-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,6E)-2,6-dimethylocta-2,6-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
159278-74-72,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (2E,6E)-2,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (E,E)-3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl (2E,6E)-2,6-dimethylocta-2,6-dienoateCHEBI:66303Rhinacanthin-CT5Z47BVF6Z[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,6E)-2,6-dimethylocta-2,6-dienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042218
Tcmid
18755
Pub Chem
6474554
Tcmbank
TCMBANKIN048477
Etcm Ingredient
Rhinacanthin C
Itcmdb Generated
ITX-INGREDIENT-27A9CA351700
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3/b16-6+,17-11+
Mol Wt
410.5100000000001
Smiles
CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
Mol Log P
5.373300000000005
In Ch Ikey
CEPGYONTKGWENW-QIGLBIQCSA-N
Mol2 Path
/TCM_database/2007_3d_all/18770.mol2
Reference
1555
Num Hdonors
1
Drug Likeness
0.27
Num Hacceptors
5
Isomeric Smiles
C/C=C(\C)/CC/C=C(\C)/C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
Canonical Smiles
CC=C(C)CCC=C(C)C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O
Herb Alias Names
Rhinacanthin-CT5Z47BVF6ZCHEBI:66303159278-74-7[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2E,6E)-2,6-dimethylocta-2,6-dienoate2,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (2E,6E)-(3-(1-Hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl) (2E,6E)-2,6-dimethylocta-2,6-dienoate2,6-Octadienoic acid, 2,6-dimethyl-, 3-(1,4-dihydro-3-hydroxy-1,4-dioxo-2-naphthalenyl)-2,2-dimethylpropyl ester, (E,E)-3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl (2E,6E)-2,6-dimethylocta-2,6-dienoate
Molecular Weight
410.210
Molecular Weight
410.5 g/mol
Molecular Formula
C25H30O5
Molecular Formula
C25H30O5
Molecular Formula
C25H30O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.066
Quantitative Estimate Of Drug Likeness（Qed）
0.267