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CAS 77996-04-4 Mulberrofuran C molecular structure lightbox
CAS RN: 77996-04-4

Mulberrofuran C

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Batchno.20251014 1mg Out of stock Inquiry
  • Product code: starshine_CAS77996-04-4
  • Purity/Analytical Methods: >99.0%
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77996-04-4 / [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone

Standard CAS: 77996-04-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77996-04-4
Multi CAS
Yes
Molecular Formula
C34H28O9
Molecular Weight
580.600000
Exact Mass
580.173332
InChI
InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1
InChIKey
WTGKDESIYCVAOP-UNTHUGQZSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
27
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
7
Molar refractivity
157.86
TPSA
171.82

LogP / Solubility

WLOGP
6.76
MLOGP
5.99
XLogP3
6
Consensus LogP
6.25
Log S (ESOL)
-7.83
Class (ESOL)
Insoluble
Log S (Ali)
-9.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.47

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
7

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