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CAS 50980-94-4 Isoorientin 2”-O-rhamnoside molecular structure lightbox
CAS RN: 50980-94-4

Isoorientin 2”-O-rhamnoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260310 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS50980-94-4
  • Purity/Analytical Methods: >99.0%
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50980-94-4 / 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Standard CAS: 50980-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50980-94-4
Multi CAS
No
Molecular Formula
C27H30O15
Molecular Weight
594.500000
Exact Mass
594.158470
InChI
InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1
InChIKey
IUYFTHKQEWZTHY-LQQQXCKLSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
15
H-bond donors
10
Molar refractivity
138.52
TPSA
260.2

LogP / Solubility

WLOGP
-1.35
MLOGP
-1.14
XLogP3
-1.2
Consensus LogP
-1.23
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3
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)
-7.31

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
10

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