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CAS 87686-87-1 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6′-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside molecular structure lightbox
CAS RN: 87686-87-1

1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6′-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside

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4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250323 10mg Out of stock Inquiry
Batchno.20250927 1mg Out of stock Inquiry
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Batchno.20250418 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS87686-87-1
  • Purity/Analytical Methods: >99.0%
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87686-87-1 / [6-(4,7-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)oxy-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate

Standard CAS: 87686-87-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87686-87-1
Multi CAS
Yes
Molecular Formula
C29H32O15
Molecular Weight
620.600000
Exact Mass
620.174120
InChI
InChI=1S/C29H32O15/c1-9-16(7-15-18(19(9)32)22(35)13-5-4-12(31)6-14(13)21(15)34)42-29-27(25(38)23(36)17(43-29)8-40-11(3)30)44-28-26(39)24(37)20(33)10(2)41-28/h4-7,10,17,20,23-29,31-33,36-39H,8H2,1-3H3/t10-,17+,20-,23+,24+,25-,26+,27+,28-,29+/m0/s1
InChIKey
MYMGMMVFIFXMSB-TUABHHCTSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
7
Molar refractivity
142.98
TPSA
238.97

LogP / Solubility

WLOGP
-1.22
MLOGP
-1.02
XLogP3
-0.2
Consensus LogP
-0.81
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-7.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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