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CAS 79439-84-2 bruceantinoside B molecular structure lightbox
CAS RN: 79439-84-2

bruceantinoside B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250101 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS79439-84-2
  • Purity/Analytical Methods: >99.0%
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79439-84-2 / methyl 3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate

Standard CAS: 79439-84-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79439-84-2
Multi CAS
Yes
Molecular Formula
C34H46O16
Molecular Weight
710.700000
Exact Mass
710.278585
InChI
InChI=1S/C34H46O16/c1-12(2)13(3)7-19(37)49-25-27-33-11-46-34(27,31(44)45-6)28(42)23(41)26(33)32(5)9-16(36)24(14(4)15(32)8-18(33)48-29(25)43)50-30-22(40)21(39)20(38)17(10-35)47-30/h7,12,15,17-18,20-23,25-28,30,35,38-42H,8-11H2,1-6H3/b13-7+/t15-,17+,18+,20+,21-,22+,23+,25+,26+,27+,28-,30-,32-,33+,34?/m0/s1
InChIKey
OWJYNFLAIMDDLT-ZDQNXFGCSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Fraction Csp3
0.76
Rotatable bonds
7
H-bond acceptors
16
H-bond donors
6
Molar refractivity
163.8
TPSA
245.04

LogP / Solubility

WLOGP
-1.73
MLOGP
-1.46
XLogP3
0.7
Consensus LogP
-0.83
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.68
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)
-8.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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