IngredientID 61538
(E)-16,17-Didehydro-17-Methoxy-17,18-Seco-3-Beta-Yohimban-16-Carboxylic Acid Methyl Ester
C22H28N2O3
Relationship Network
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Herb: 4Ingredient: 1Target: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 61538
- Core Entity Id
- 108556
- Source Entity Count
- 1
- Preferred Name
- (E)-16,17-Didehydro-17-Methoxy-17,18-Seco-3-Beta-Yohimban-16-Carboxylic Acid Methyl Ester
- Name En
- Pubchem Id
- 3037884
- Smiles Canonical
- CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
- Molecular Formula
- C22H28N2O3
- Molecular Weight
- 368.2100
- Inchikey
- NMLUOJBSAYAYEM-AZQGJTAVSA-N
- Inchi
- InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 32.7507
- Mol Logp
- 3.4000
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 54.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-16,17-Didehydro-17-Methoxy-17,18-Seco-3-Beta-Yohimban-16-Carboxylic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
(E)-16,17-Didehydro-17-methoxy-17,18-seco-3-beta-yohimban-16-carboxylic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-66557EECB90B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
32.75065574
Suppress
0
Molecule Weight
368.52
Molecular Weight
368.210
Molecular Formula
C22H28N2O3
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.506