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CAS 117842-09-8 Xeroboside molecular structure lightbox
CAS RN: 117842-09-8

Xeroboside

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Batchno.20260216 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS117842-09-8
  • Purity/Analytical Methods: >99.0%
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117842-09-8 / 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one

Hymexelsin | Xeroboside | 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one

Standard CAS: 117842-09-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117842-09-8
Multi CAS
Yes
Molecular Formula
C21H26O13
Molecular Weight
486.400000
Exact Mass
486.137341
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
InChI
InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(23)32-10(9)5-12(11)33-19-17(26)16(25)15(24)13(34-19)6-30-20-18(27)21(28,7-22)8-31-20/h2-5,13,15-20,22,24-28H,6-8H2,1H3
InChIKey
DCERMUGUBKSKBM-UHFFFAOYSA-N
Synonyms
Hymexelsin Xeroboside 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one DTXSID70922563 SEA84209

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
110.08
TPSA
197.74

LogP / Solubility

WLOGP
-2.55
MLOGP
-2.21
XLogP3
-2.1
Consensus LogP
-2.29
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-7.5

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
7

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