Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5112
- Core Entity Id
- 8871
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-11-methoxytabersonine
- Name En
- Pubchem Id
- 128165
- Smiles Canonical
- CCC12CC(=C3C4(C1N(CC4)C(=O)C=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
- Molecular Formula
- C22H24N2O4
- Molecular Weight
- 380.4440
- Inchikey
- ULVYAIAFWAUMLF-LGTSYYJHSA-N
- Inchi
- InChI=1S/C22H24N2O4/c1-4-21-8-7-17(25)24-10-9-22(20(21)24)15-6-5-13(27-2)11-16(15)23-18(22)14(12-21)19(26)28-3/h5-8,11,20,23H,4,9-10,12H2,1-3H3/t20-,21-,22?/m0/s1
- Isomeric Smiles
- CC[C@]12CC(=C3C4([C@H]1N(CC4)C(=O)C=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7564
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxo-11-methoxytabersonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxo-11-methoxytabersonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-oxo-11-methoxytabersonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxo-11-methoxytabersonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
102719-84-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
102719-84-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-oxo-11-methoxy-tabersonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-oxo-11-methoxy-tabersonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-16-methoxy-8-oxo-, methyl ester, (5alpha,12beta,19alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-16-methoxy-8-oxo-, methyl ester, (5alpha,12beta,19alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00908017
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00908017
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (12R,19S)-12-ethyl-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (12R,19S)-12-ethyl-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 16-methoxy-8-oxo-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 16-methoxy-8-oxo-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
102719-84-63-oxo-11-methoxy-tabersonineAspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-16-methoxy-8-oxo-, methyl ester, (5alpha,12beta,19alpha)-DTXSID00908017Methyl (12R,19S)-12-ethyl-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylateMethyl 16-methoxy-8-oxo-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009396
Tcmid
16368
Pub Chem
128165
Tcmbank
TCMBANKIN015192
Etcm Ingredient
3-Oxo-11-methoxytabersonine
Itcmdb Generated
ITX-INGREDIENT-338B6D134919
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24N2O4/c1-4-21-8-7-17(25)24-10-9-22(20(21)24)15-6-5-13(27-2)11-16(15)23-18(22)14(12-21)19(26)28-3/h5-8,11,20,23H,4,9-10,12H2,1-3H3/t20-,21-,22?/m0/s1
Mol Wt
380.4440000000001
Smiles
CCC12CC(=C3C4(C1N(CC4)C(=O)C=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
Mol Log P
2.756400000000001
In Ch Ikey
ULVYAIAFWAUMLF-LGTSYYJHSA-N
Num Hdonors
1
Drug Likeness
0.817
Num Hacceptors
5
Isomeric Smiles
CC[C@]12CC(=C3C4([C@H]1N(CC4)C(=O)C=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
Canonical Smiles
CCC12CC(=C3C4(C1N(CC4)C(=O)C=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
Herb Alias Names
102719-84-63-oxo-11-methoxy-tabersonineAspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-16-methoxy-8-oxo-, methyl ester, (5alpha,12beta,19alpha)-Methyl (12R,19S)-12-ethyl-5-methoxy-15-oxo-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylateDTXSID00908017Methyl 16-methoxy-8-oxo-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate
Molecular Weight
380.170
Molecular Weight
380.4 g/mol
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Molecular Formula
C22H24N2O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.756