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CAS 73435-47-9 Dehydrobruceine A molecular structure lightbox
CAS RN: 73435-47-9

Dehydrobruceine A

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Batchno.20250612 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS73435-47-9
  • Purity/Analytical Methods: >99.0%
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73435-47-9 / methyl (2R,3R,6R,13R,14S,15R,16R,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-5,19-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate

Standard CAS: 73435-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
73435-47-9
Multi CAS
Yes
Molecular Formula
C26H32O11
Molecular Weight
520.500000
Exact Mass
520.194462
InChI
InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h8,10,14,17-21,27,30-31H,6-7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26-/m1/s1
InChIKey
RHISAUJYNIABND-ADYUVLBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
3
Molar refractivity
122.48
TPSA
165.89

LogP / Solubility

WLOGP
0.52
MLOGP
0.49
XLogP3
1
Consensus LogP
0.67
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.95
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)
-5.53

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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