Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40104
- Core Entity Id
- 80159
- Source Entity Count
- 1
- Preferred Name
- 20-epi-19,20-dihydro-decarbomethoxy vobasine
- Name En
- Pubchem Id
- 5317070
- Smiles Canonical
- CCC1(CN(C2CC1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C)C
- Molecular Formula
- C20H26N2O
- Molecular Weight
- 310.4410
- Inchikey
- MPSCNETWEOFXDJ-DHRDCHLVSA-N
- Inchi
- InChI=1S/C20H26N2O/c1-4-20(2)12-22(3)14-9-13(20)10-18(23)19-16(11-14)15-7-5-6-8-17(15)21-19/h5-8,13-14,21H,4,9-12H2,1-3H3/t13?,14?,20-/m0/s1
- Isomeric Smiles
- CC[C@]1(CN(C2CC1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0334
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
20-Epi-19,20-dihydro-decarbomethoxy vobasine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
20-epi-19,20-dihydro-decarbomethoxy vobasine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20-epi-19,20-dihydro-decarbomethoxy vobasine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20-epi-19,20-dihydro-decarbomethoxy vobasine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(15R)-15-ethyl-15,17-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(15R)-15-ethyl-15,17-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228979
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228979
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(15R)-15-ethyl-15,17-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-oneCHEBI:228979
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003399
Npass
NPC245714
Tcmid
6892
Pub Chem
5317070
Tcmbank
TCMBANKIN022035
Etcm Ingredient
20-Epi-19,20-dihydro-decarbomethoxy vobasine
Itcmdb Generated
ITX-INGREDIENT-1F277023C29B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26N2O/c1-4-20(2)12-22(3)14-9-13(20)10-18(23)19-16(11-14)15-7-5-6-8-17(15)21-19/h5-8,13-14,21H,4,9-12H2,1-3H3/t13?,14?,20-/m0/s1
Mol Wt
310.441
Smiles
CCC1(CN(C2CC1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C)C
Mol Log P
4.033400000000003
In Ch Ikey
MPSCNETWEOFXDJ-DHRDCHLVSA-N
Num Hdonors
1
Drug Likeness
0.863
Num Hacceptors
2
Isomeric Smiles
CC[C@]1(CN(C2CC1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C)C
Canonical Smiles
CCC1(CN(C2CC1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C)C
Herb Alias Names
CHEBI:228979(15R)-15-ethyl-15,17-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
Molecular Weight
310.200
Molecular Formula
C20H26N2O
Molecular Formula
C20H26N2O
Molecular Formula
C20H26N2O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.863