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CAS 33815-57-5 Di-O-methylbergenin molecular structure lightbox
CAS RN: 33815-57-5

Di-O-methylbergenin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS33815-57-5
  • Purity/Analytical Methods: >99.0%
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33815-57-5 / (2R,3S,4S,4aR,10bS)-3,4-dihydroxy-2-(hydroxymethyl)-8,9,10-trimethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

Standard CAS: 33815-57-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33815-57-5
Multi CAS
Yes
Molecular Formula
C16H20O9
Molecular Weight
356.320000
Exact Mass
356.110732
InChI
InChI=1S/C16H20O9/c1-21-7-4-6-9(13(23-3)12(7)22-2)14-15(25-16(6)20)11(19)10(18)8(5-17)24-14/h4,8,10-11,14-15,17-19H,5H2,1-3H3/t8-,10-,11+,14+,15-/m1/s1
InChIKey
RGHGUQJYNLPWPT-MUVVKYGDSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
3
Molar refractivity
82.01
TPSA
123.91

LogP / Solubility

WLOGP
-0.59
MLOGP
-0.5
XLogP3
-0.3
Consensus LogP
-0.46
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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