Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25889
- Core Entity Id
- 31968
- Source Entity Count
- 1
- Preferred Name
- Mesembrenone
- Name En
- Pubchem Id
- 133562022
- Smiles Canonical
- CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
- Molecular Formula
- C17H21NO3
- Molecular Weight
- 287.3590
- Inchikey
- HDNHBCSWFYFPAN-IRXDYDNUSA-N
- Inchi
- InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1
- Isomeric Smiles
- CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1747
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mesembrenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mesembrenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mesembrenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mesembrenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Mesembrenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Mesembrenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
468-54-2
Role
alias
Source
HERB_v2
Preferred
No
Name
468-54-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C09223
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09223
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4781238
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4781238
Role
alias
Source
itcmdb_public
Preferred
No
Name
HT8JNS8E79
Role
alias
Source
HERB_v2
Preferred
No
Name
HT8JNS8E79
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Mesembrenone(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one468-54-26H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)-C09223CHEMBL4781238HT8JNS8E79
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034777
Tcmid
13789
Pub Chem
133562022216272
Tcmbank
TCMBANKIN034182
Etcm Ingredient
Mesembrenone
Itcmdb Generated
ITX-INGREDIENT-BD81CE331FEC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1
Mol Wt
287.359
Smiles
CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
Mol Log P
2.174700000000001
In Ch Ikey
HDNHBCSWFYFPAN-IRXDYDNUSA-N
Num Hdonors
0
Drug Likeness
0.854
Num Hacceptors
4
Isomeric Smiles
CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
Canonical Smiles
CN1CCC2(C1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC
Herb Alias Names
468-54-2(+)-MesembrenoneMesembrenone, (+)-(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-oneHT8JNS8E79CHEMBL4781238C09223(3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)-
Molecular Weight
287.150
Molecular Weight
287.35 g/mol
Molecular Formula
C17H21NO3
Molecular Formula
C17H21NO3
Molecular Formula
C17H21NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.854