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CAS 1190070-91-7 Abiesinol F molecular structure lightbox
CAS RN: 1190070-91-7

Abiesinol F

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  • Product code: starshine_CAS1190070-91-7
  • Purity/Analytical Methods: >99.0%
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1190070-91-7 / (2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one

larixinol | (2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one | (2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro(2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo(2,3-h)chromene)-8'-one

Standard CAS: 1190070-91-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1190070-91-7
Multi CAS
Yes
Molecular Formula
C30H22O10
Molecular Weight
542.500000
Exact Mass
542.121297
SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@]4([C@H](OC5=CC(=CC(=C54)O)O)C6=CC=C(C=C6)O)C(=O)O3)O)C7=CC=C(C=C7)O)O
InChI
InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26-,28-,30+/m1/s1
InChIKey
RNDNBGULZNCSNB-QCWIYXSRSA-N
Synonyms
larixinol (2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one (2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro(2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo(2,3-h)chromene)-8'-one RefChem:924532 (2R,2'R,3R,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro(2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo(2,3-h)chromene)-8'-one

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
10
H-bond donors
6
Molar refractivity
136.96
TPSA
166.14

LogP / Solubility

WLOGP
3.59
MLOGP
3.2
XLogP3
3.3
Consensus LogP
3.36
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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