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CAS 16845-16-2 ELEUTHEROSIDE B1(RG) molecular structure lightbox
CAS RN: 16845-16-2

ELEUTHEROSIDE B1(RG)

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260119 10mg In stock Shanghai Inquiry
Batchno.20250218 25mg Out of stock Inquiry
Batchno.20250920 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS16845-16-2
  • Purity/Analytical Methods: >99.0%
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16845-16-2 / 6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one

Standard CAS: 16845-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16845-16-2
Multi CAS
No
Molecular Formula
C17H20O10
Molecular Weight
384.300000
Exact Mass
384.105647
SMILES
COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H20O10/c1-23-8-5-7-3-4-10(19)26-14(7)16(24-2)15(8)27-17-13(22)12(21)11(20)9(6-18)25-17/h3-5,9,11-13,17-18,20-22H,6H2,1-2H3/t9-,11-,12+,13-,17-/m1/s1
InChIKey
IKUQEFGEUOOPGY-FMKPUTLISA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
4
Molar refractivity
89.98
TPSA
148.05

LogP / Solubility

WLOGP
-1.01
MLOGP
-0.87
XLogP3
-0.3
Consensus LogP
-0.73
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-5.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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