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CAS 105317-67-7 Aloeresin D molecular structure lightbox
CAS RN: 105317-67-7

Aloeresin D

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  • Product code: starshine_CAS105317-67-7
  • Purity/Analytical Methods: >99.0%
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105317-67-7 / [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Aloeresin D | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate | ((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

Standard CAS: 105317-67-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105317-67-7
Multi CAS
Yes
Molecular Formula
C29H32O11
Molecular Weight
556.600000
Exact Mass
556.194462
SMILES
CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
InChI
InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1
InChIKey
OUGNWRCWQLUXHX-ACWXGELRSA-N
Synonyms
Aloeresin D [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate ((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-((2R)-2-hydroxypropyl)-7-methoxy-5-methyl-4-oxochromen-8-yl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate RefChem:1076379 CHEMBL5187969

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
5
Molar refractivity
142.89
TPSA
176.12

LogP / Solubility

WLOGP
1.52
MLOGP
1.38
XLogP3
1.7
Consensus LogP
1.53
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
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)
-5.04

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
7.5

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