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CAS 16481-54-2 Podophyllotoxin glucoside molecular structure lightbox
CAS RN: 16481-54-2

Podophyllotoxin glucoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260423 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS16481-54-2
  • Purity/Analytical Methods: >99.0%
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16481-54-2 / (5R,5aR,8aR,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

Standard CAS: 16481-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16481-54-2
Multi CAS
No
Molecular Formula
C28H32O13
Molecular Weight
576.500000
Exact Mass
576.184291
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1
InChIKey
NXVJTGLCCSFGAT-QNDDJFOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
4
Molar refractivity
136.04
TPSA
171.83

LogP / Solubility

WLOGP
0.23
MLOGP
0.25
XLogP3
0.4
Consensus LogP
0.29
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
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)
-6.07

Drug-likeness / Medicinal Chemistry

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

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