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CAS 221289-31-2 Lethedioside A molecular structure lightbox
CAS RN: 221289-31-2

Lethedioside A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260209 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS221289-31-2
  • Purity/Analytical Methods: >99.0%
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221289-31-2 / 2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Standard CAS: 221289-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
221289-31-2
Multi CAS
No
Molecular Formula
C29H34O15
Molecular Weight
622.600000
Exact Mass
622.189770
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC)OC
InChI
InChI=1S/C29H34O15/c1-37-13-7-19-22(14(30)9-17(42-19)12-4-5-16(38-2)18(6-12)39-3)20(8-13)43-29-27(36)25(34)24(33)21(44-29)11-41-28-26(35)23(32)15(31)10-40-28/h4-9,15,21,23-29,31-36H,10-11H2,1-3H3/t15-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1
InChIKey
OQEZCWWFGXYLQY-YUYUGGDUSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
6
Molar refractivity
148.6
TPSA
216.2

LogP / Solubility

WLOGP
-0.87
MLOGP
-0.72
XLogP3
-1.1
Consensus LogP
-0.9
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.06
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)
-7.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9.5

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