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CAS 103654-50-8 Mirificin molecular structure lightbox
CAS RN: 103654-50-8

Mirificin

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6 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250316 100mg Out of stock Inquiry
Batchno.20260121 10mg In stock Shanghai Inquiry
Batchno.20250601 250mg Out of stock Inquiry
Batchno.20260622 25mg In stock Shanghai Inquiry
Batchno.20260519 50mg Out of stock Inquiry
Batchno.20251215 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS103654-50-8
  • Purity/Analytical Methods: >99.0%
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103654-50-8 / 8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

MFCD29048571 | SCHEMBL28574845 | C26H28O13

Standard CAS: 103654-50-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103654-50-8
Multi CAS
Yes
Molecular Formula
C26H28O13
Molecular Weight
548.500000
Exact Mass
548.152991
SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
InChIKey
ZBXWGKPUSLRPHX-QOIVFALESA-N
Synonyms
MFCD29048571 SCHEMBL28574845 C26H28O13 8-[6-[[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
8
Molar refractivity
130.62
TPSA
219.74

LogP / Solubility

WLOGP
-1.15
MLOGP
-0.97
XLogP3
-1.8
Consensus LogP
-1.31
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-6.88

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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