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CAS 30021-77-3 cleistanthin B molecular structure lightbox
CAS RN: 30021-77-3

cleistanthin B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260619 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS30021-77-3
  • Purity/Analytical Methods: >99.0%
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30021-77-3 / 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one

Standard CAS: 30021-77-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
30021-77-3
Multi CAS
Yes
Molecular Formula
C27H26O12
Molecular Weight
542.500000
Exact Mass
542.142426
InChI
InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1
InChIKey
BJGIWVGXMRUMNA-WBYCZGBQSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
4
Molar refractivity
132.13
TPSA
162.6

LogP / Solubility

WLOGP
1.1
MLOGP
1.01
XLogP3
1.8
Consensus LogP
1.3
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly 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)
-5.25

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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