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CAS 89064-31-3 THEASINENSINA molecular structure lightbox
CAS RN: 89064-31-3

THEASINENSINA

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251227 1mg Out of stock 8-10 business days Inquiry
Batchno.20251121 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS89064-31-3
  • Purity/Analytical Methods: >99.0%
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89064-31-3 / [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 89064-31-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89064-31-3
Multi CAS
Yes
Molecular Formula
C44H34O22
Molecular Weight
914.700000
Exact Mass
914.154173
InChI
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
InChIKey
YUULFXAQUWEYNP-GXAWFILRSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
36
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
22
H-bond donors
16
Molar refractivity
216.84
TPSA
394.74

LogP / Solubility

WLOGP
4.45
MLOGP
4
XLogP3
4.2
Consensus LogP
4.22
Log S (ESOL)
-8.25
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.14
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)
-5.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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