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CAS 79907-44-1 [(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate molecular structure lightbox
CAS RN: 79907-44-1

[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS79907-44-1
  • Purity/Analytical Methods: >99.0%
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79907-44-1 / [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 79907-44-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79907-44-1
Multi CAS
Yes
Molecular Formula
C44H34O20
Molecular Weight
882.700000
Exact Mass
882.164343
InChI
InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1
InChIKey
KTLUHRSHFRODPS-RIQPQZJCSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
36
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
20
H-bond donors
14
Molar refractivity
212.65
TPSA
354.28

LogP / Solubility

WLOGP
4.96
MLOGP
4.44
XLogP3
4.7
Consensus LogP
4.7
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-10.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.35
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)
-4.58

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
9

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