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CAS 1094250-15-3 Englerin A molecular structure lightbox
CAS RN: 1094250-15-3

Englerin A

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  • Product code: starshine_CAS1094250-15-3
  • Purity/Analytical Methods: >99.0%
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1094250-15-3 / [(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate

Englerin A | CHEBI:72441 | (1R,3aR,4S,5R,7R,8S,8aR)-5-(glycoloyloxy)-7-isopropyl-1,4-dimethyldecahydro-4,7-epoxyazulen-8-yl (2E)-3-phenylacrylate

Standard CAS: 1094250-15-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1094250-15-3
Multi CAS
Yes
Molecular Formula
C26H34O6
Molecular Weight
442.500000
Exact Mass
442.235539
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/C4=CC=CC=C4
InChI
InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1
InChIKey
GACOFEKSDCOVMV-RRYXBOBMSA-N
Synonyms
Englerin A CHEBI:72441 (1R,3aR,4S,5R,7R,8S,8aR)-5-(glycoloyloxy)-7-isopropyl-1,4-dimethyldecahydro-4,7-epoxyazulen-8-yl (2E)-3-phenylacrylate [(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate ((1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo(6.2.1.02,6)undecan-7-yl) (E)-3-phenylprop-2-enoate

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
119.38
TPSA
82.06

LogP / Solubility

WLOGP
3.77
MLOGP
3.34
XLogP3
4.8
Consensus LogP
3.97
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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