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CAS 218155-40-9 Cassiaside B2 molecular structure lightbox
CAS RN: 218155-40-9

Cassiaside B2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251013 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS218155-40-9
  • Purity/Analytical Methods: >99.0%
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218155-40-9 / 6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

Standard CAS: 218155-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
218155-40-9
Multi CAS
No
Molecular Formula
C39H52O25
Molecular Weight
920.800000
Exact Mass
920.279767
SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3/t17-,18-,19-,20-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
InChIKey
HFJDWELARBQGBQ-PFLZFKCOSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
14
Fraction Csp3
0.67
Rotatable bonds
13
H-bond acceptors
25
H-bond donors
14
Molar refractivity
205.24
TPSA
396.5

LogP / Solubility

WLOGP
-6.38
MLOGP
-5.53
XLogP3
-4.7
Consensus LogP
-5.54
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-12.87

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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