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CAS 1187925-31-0 Carabrolactone B molecular structure lightbox
CAS RN: 1187925-31-0

Carabrolactone B

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Batchno.20250622 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1187925-31-0
  • Purity/Analytical Methods: >99.0%
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1187925-31-0 / (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

Carabrolactone B | (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one | (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno(6,5-b)furan-2-one

Standard CAS: 1187925-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187925-31-0
Multi CAS
Yes
Molecular Formula
C15H22O4
Molecular Weight
266.330000
Exact Mass
266.151809
SMILES
C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1CC[C@@H]3O)C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10+,11+,12-,13+,15+/m1/s1
InChIKey
BKVXPJGDTWUKIM-FJBRTZCWSA-N
Synonyms
Carabrolactone B (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one (3aS,5R,5aS,8S,8aS,9S,9aS)-8,9-dihydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno(6,5-b)furan-2-one RefChem:123346 (3aS,4S,4aS,5S,7aS,8R,9aS)-Decahydro-4,5-dihydroxy-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2(3H)-one

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.14
TPSA
66.76

LogP / Solubility

WLOGP
1.26
MLOGP
1.12
XLogP3
1.7
Consensus LogP
1.36
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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