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CAS 154287-47-5 Arillanin A molecular structure lightbox
CAS RN: 154287-47-5

Arillanin A

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  • Product code: starshine_CAS154287-47-5
  • Purity/Analytical Methods: >99.0%
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154287-47-5 / [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 154287-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154287-47-5
Multi CAS
No
Molecular Formula
C33H40O18
Molecular Weight
724.700000
Exact Mass
724.221464
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)CO)O)O)O
InChI
InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)22(13-34)50-33(31,15-35)51-32-30(43)29(42)27(40)23(48-32)14-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1
InChIKey
JCMNMSBSJUUDKQ-CHQRVIDVSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
14
H-bond acceptors
18
H-bond donors
8
Molar refractivity
170.33
TPSA
269.82

LogP / Solubility

WLOGP
-1.43
MLOGP
-1.2
XLogP3
-0.5
Consensus LogP
-1.04
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.16

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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