IngredientID 67988
3B-O-(2'-O-Acetyl-a-L-thevetosyl)-14B-hydroxy-7-en-5B-card-20(22)-enolide
C32H46O9
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 67988
- Core Entity Id
- 130637
- Source Entity Count
- 1
- Preferred Name
- 3B-O-(2'-O-Acetyl-a-L-thevetosyl)-14B-hydroxy-7-en-5B-card-20(22)-enolide
- Name En
- Pubchem Id
- 10053853
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4=CCC3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
- Molecular Formula
- C32H46O9
- Molecular Weight
- 574.3100
- Inchikey
- MJWBKZJOFFGTCD-ZSCKLWMASA-N
- Inchi
- InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,26-,27+,28-,29-,30-,31+,32-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.3000
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 121.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3B-O-(2'-O-Acetyl-a-L-thevetosyl)-14B-hydroxy-7-en-5B-card-20(22)-enolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3B-O-(2'-O-Acetyl-a-L-thevetosyl)-14B-hydroxy-7-en-5B-card-20(22)-enolide
Itcmdb Generated
ITX-INGREDIENT-FDD85E0AC02C
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
574.310
Molecular Formula
C32H46O9
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.342