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CAS 81571-72-4 Tellimagrandin II molecular structure lightbox
CAS RN: 81571-72-4

Tellimagrandin II

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81571-72-4
  • Purity/Analytical Methods: >99.0%
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81571-72-4 / [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Standard CAS: 81571-72-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81571-72-4
Multi CAS
Yes
Molecular Formula
C41H30O26
Molecular Weight
938.700000
Exact Mass
938.102531
InChI
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2
InChIKey
JCGHAEBIBSEQAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
30
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
26
H-bond donors
15
Molar refractivity
208.15
TPSA
444.18

LogP / Solubility

WLOGP
1.67
MLOGP
1.56
XLogP3
2.4
Consensus LogP
1.88
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-8.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
Class (SILICOS-IT)
Insoluble

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)
-7.26

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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