IngredientID 39845
(1r,2r,4e,6s,9r)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
C15H22O3
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39845
- Core Entity Id
- 76980
- Source Entity Count
- 1
- Preferred Name
- (1r,2r,4e,6s,9r)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
- Name En
- Pubchem Id
- 23305215
- Smiles Canonical
- CC1=CCC(C2CC(CCC1O)C(=O)O2)C(=C)C
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- COEDSYSRVAUHQU-GEHWQCAJSA-N
- Inchi
- InChI=1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4+/t11-,12-,13+,14-/m1/s1
- Isomeric Smiles
- C/C/1=C\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C
- Cas Id
- Ob Score
- 33.0110
- Mol Logp
- 2.6015
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,2R,4E,6S,9R)-6-Hydroxy-2-Isopropenyl-5-Methyl-11-Oxabicyclo[7.2.1]Dodec-4-En-10-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,4E,6S,9R)-6-Hydroxy-2-Isopropenyl-5-Methyl-11-Oxabicyclo[7.2.1]Dodec-4-En-10-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,4E,6S,9R)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R,4E,6S,9R)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r,4e,6s,9r)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,2r,4e,6s,9r)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,2R,4E,6S,9R)-6-hydroxy-5-methyl-2-prop-1-en-2-yl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(prop-1-en-2-yl)-10-oxabicyclo[7.2.1]dodec-5-en-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(prop-1-en-2-yl)-10-oxabicyclo[7.2.1]dodec-5-en-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132826
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132826
Role
alias
Source
itcmdb_public
Preferred
No
Name
Versicolactone B
Role
alias
Source
HERB_v2
Preferred
No
Name
Versicolactone B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4E,6S,9R)-6-hydroxy-5-methyl-2-prop-1-en-2-yl-11-oxabicyclo[7.2.1]dodec-4-en-10-one(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(prop-1-en-2-yl)-10-oxabicyclo[7.2.1]dodec-5-en-11-oneCHEBI:132826Versicolactone B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003045
Npass
NPC6856
Tcmsp
MOL005640
Sym Map
SMIT07366
Pub Chem
23305215
Tcmbank
TCMBANKIN011097
Etcm Ingredient
(1R,2R,4E,6S,9R)-6-hydroxy-2-isopropenyl-5-methyl-11-oxabicyclo[7.2.1]dodec-4-en-10-one
Itcmdb Generated
ITX-INGREDIENT-918FFEAD73D4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h4,11-14,16H,1,5-8H2,2-3H3/b10-4+/t11-,12-,13+,14-/m1/s1
Mol Wt
250.338
Mol Log P
2.601500000000001
Version
v1,v2
In Ch Ikey
COEDSYSRVAUHQU-GEHWQCAJSA-N
Ob Score
33.01133.011133.01110029
Suppress
0
Num Hdonors
1
Drug Likeness
0.575
Num Hacceptors
3
Isomeric Smiles
C/C/1=C\C[C@@H]([C@H]2C[C@@H](CC[C@@H]1O)C(=O)O2)C(=C)C
Molecule Weight
250.37
Canonical Smiles
CC1=CCC(C2CC(CCC1O)C(=O)O2)C(=C)C
Herb Alias Names
Versicolactone B(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-(prop-1-en-2-yl)-10-oxabicyclo[7.2.1]dodec-5-en-11-oneCHEBI:132826(1R,4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-5-en-11-one
Molecular Weight
250.160
Molecular Weight
250.37
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.782
Quantitative Estimate Of Drug Likeness（Qed）
0.575