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CAS 17388-39-5 Swertiamarin molecular structure lightbox
CAS RN: 17388-39-5

Swertiamarin

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251202 100mg In stock Shanghai Inquiry
Batchno.20251107 1g In stock Shanghai Inquiry
Batchno.20251210 1mg In stock Shanghai Inquiry
Batchno.20250218 250mg In stock Shanghai Inquiry
Batchno.20260525 5mg In stock Shanghai Inquiry
  • Product code: ICTS0897
  • Purity/Analytical Methods: >98.0%(HPLC)
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17388-39-5 / (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one

Standard CAS: 17388-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17388-39-5
Multi CAS
No
Molecular Formula
C16H22O10
Molecular Weight
374.340000
Exact Mass
374.121297
SMILES
C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
InChIKey
HEYZWPRKKUGDCR-QBXMEVCASA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
5
Molar refractivity
82.02
TPSA
155.14

LogP / Solubility

WLOGP
-2.48
MLOGP
-2.16
XLogP3
-2
Consensus LogP
-2.21
Log S (ESOL)
-0.34
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very 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)
-6.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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