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CAS 58546-55-7 Schisantherin B molecular structure lightbox
CAS RN: 58546-55-7

Schisantherin B

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7 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260330 100mg Out of stock Inquiry
Batchno.20250910 10mg Out of stock Inquiry
Batchno.20260416 1mg Out of stock Inquiry
Batchno.20251011 25mg Out of stock Inquiry
Batchno.20250709 50mg Out of stock Inquiry
Batchno.20250922 5mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 5mg In stock Shanghai, Shandong Inquiry
  • Product code: ICTG0540
  • Purity/Analytical Methods: >98.0%(HPLC)
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58546-55-7 / [(8S,9S,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate

Standard CAS: 58546-55-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58546-55-7
Multi CAS
Yes
Molecular Formula
C28H34O9
Molecular Weight
514.600000
Exact Mass
514.220283
InChI
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/t15-,26-,28-/m0/s1
InChIKey
BKGUPIVDQHHVMV-RAOKGXNCSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
1
Molar refractivity
135.96
TPSA
101.91

LogP / Solubility

WLOGP
4.61
MLOGP
4.09
XLogP3
4.6
Consensus LogP
4.43
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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