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: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1889
- Core Entity Id
- 5287
- Source Entity Count
- 1
- Preferred Name
- 2h-benz[e]indol-2-one,1,3,3a,4,5,9b-hexahydro-
- Name En
- Pubchem Id
- 604445
- Smiles Canonical
- C1CC2=CC=CC=C2C3C1NC(=O)C3
- Molecular Formula
- C12H13NO
- Molecular Weight
- 187.2420
- Inchikey
- JVXUCAOHOJQAMI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H13NO/c14-12-7-10-9-4-2-1-3-8(9)5-6-11(10)13-12/h1-4,10-11H,5-7H2,(H,13,14)
- Isomeric Smiles
- C1CC2=CC=CC=C2C3C1NC(=O)C3
- Cas Id
- Ob Score
- 44.5580
- Mol Logp
- 1.6049
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2H-Benz[E]Indol-2-One,1,3,3A,4,5,9B-Hexahydro-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2H-Benz[E]Indol-2-One,1,3,3A,4,5,9B-Hexahydro-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2H-benz[e]indol-2-one,1,3,3a,4,5,9b-hexahydro-
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-benz[e]indol-2-one,1,3,3a,4,5,9b-hexahydro-
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2h-benz[e]indol-2-one,1,3,3a,4,5,9b-hexahydro-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2h-benz[e]indol-2-one,1,3,3a,4,5,9b-hexahydro-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,3a,4,5,9b-Hexahydro-2H-benzo[e]indol-2-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,3a,4,5,9b-Hexahydro-2H-benzo[e]indol-2-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Benz[e]indol-2-one, 1,3,3a,4,5,9b-hexahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Benz[e]indol-2-one, 1,3,3a,4,5,9b-hexahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
JVXUCAOHOJQAMI-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
JVXUCAOHOJQAMI-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21357347
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21357347
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,3a,4,5,9b-Hexahydro-2H-benzo[e]indol-2-one #2H-Benz[e]indol-2-one, 1,3,3a,4,5,9b-hexahydro-JVXUCAOHOJQAMI-UHFFFAOYSA-NSCHEMBL21357347
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005656
Tcmsp
MOL010984
Sym Map
SMIT11943
Pub Chem
604445
Tcmbank
TCMBANKIN003901
Etcm Ingredient
2H-benz[e]indol-2-one,1,3,3a,4,5,9b-hexahydro-
Itcmdb Generated
ITX-INGREDIENT-CB4DAD832356
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H13NO/c14-12-7-10-9-4-2-1-3-8(9)5-6-11(10)13-12/h1-4,10-11H,5-7H2,(H,13,14)
Mol Wt
187.242
Smiles
C1CC2=CC=CC=C2C3C1NC(=O)C3
Mol Log P
1.6049
Version
v1,v2
In Ch Ikey
JVXUCAOHOJQAMI-UHFFFAOYSA-N
Ob Score
44.55844.55844244.55844229
Suppress
0
Num Hdonors
1
Drug Likeness
0.656
Num Hacceptors
1
Isomeric Smiles
C1CC2=CC=CC=C2C3C1NC(=O)C3
Molecule Weight
187.26
Canonical Smiles
C1CC2=CC=CC=C2C3C1NC(=O)C3
Herb Alias Names
SCHEMBL21357347JVXUCAOHOJQAMI-UHFFFAOYSA-N2H-Benz[e]indol-2-one, 1,3,3a,4,5,9b-hexahydro-1,3,3a,4,5,9b-Hexahydro-2H-benzo[e]indol-2-one #
Molecular Weight
187.100
Molecular Weight
187.24 g/mol
Molecular Formula
C12H13NO
Molecular Formula
C12H13NO
Molecular Formula
C12H13NO
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.751
Quantitative Estimate Of Drug Likeness（Qed）
0.656