IngredientID 25975
Methyl 15-hydroperoxy-8alpha,12alpha-epidioxiabiet-13-en-19-oate
C21H32O6
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25975
- Core Entity Id
- 32064
- Source Entity Count
- 1
- Preferred Name
- Methyl 15-hydroperoxy-8alpha,12alpha-epidioxiabiet-13-en-19-oate
- Name En
- Pubchem Id
- 12149368
- Smiles Canonical
- CC12CCCC(C1CCC34C2CC(C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC
- Molecular Formula
- C21H32O6
- Molecular Weight
- 380.4810
- Inchikey
- JTMNVWQNMNACAS-DETUAXERSA-N
- Inchi
- InChI=1S/C21H32O6/c1-18(2,26-23)13-12-21-10-7-15-19(3,16(21)11-14(13)25-27-21)8-6-9-20(15,4)17(22)24-5/h12,14-16,23H,6-11H2,1-5H3/t14-,15+,16+,19-,20-,21-/m0/s1
- Isomeric Smiles
- C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.0496
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 15-hydroperoxy-8-alpha,12-alpha-epidioxiabiet-13-en-19-oate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 15-hydroperoxy-8alpha,12alpha-epidioxiabiet-13-en-19-oate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 15-hydroperoxy-8alpha,12alpha-epidioxiabiet-13-en-19-oate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Methyl 15-hydroperoxy-8-alpha,12-alpha-epidioxiabiet-13-en-19-oate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034885
Npass
NPC180903
Tcmid
14488
Pub Chem
12149368
Etcm Ingredient
Methyl 15-hydroperoxy-8-alpha,12-alpha-epidioxiabiet-13-en-19-oate
Itcmdb Generated
ITX-INGREDIENT-B45320E2EAC8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O6/c1-18(2,26-23)13-12-21-10-7-15-19(3,16(21)11-14(13)25-27-21)8-6-9-20(15,4)17(22)24-5/h12,14-16,23H,6-11H2,1-5H3/t14-,15+,16+,19-,20-,21-/m0/s1
Mol Wt
380.4810000000002
Mol Log P
4.049600000000003
In Ch Ikey
JTMNVWQNMNACAS-DETUAXERSA-N
Num Hdonors
1
Drug Likeness
0.345
Num Hacceptors
6
Isomeric Smiles
C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC
Canonical Smiles
CC12CCCC(C1CCC34C2CC(C(=C3)C(C)(C)OO)OO4)(C)C(=O)OC
Molecular Weight
380.220
Molecular Formula
C21H32O6
Molecular Formula
C21H32O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.345