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CAS 110187-11-6 1,5,8-Trihydroxy-3-methoxy-2-prenylxanthone molecular structure lightbox
CAS RN: 110187-11-6

1,5,8-Trihydroxy-3-methoxy-2-prenylxanthone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250503 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS110187-11-6
  • Purity/Analytical Methods: >99.0%
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110187-11-6 / 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

1,5,8-Trihydroxy-3-methoxy-2-prenylxanthone | 1,5,8-Trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one | 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

Standard CAS: 110187-11-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
110187-11-6
Multi CAS
No
Molecular Formula
C19H18O6
Molecular Weight
342.300000
Exact Mass
342.110338
SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)OC)C
InChI
InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3
InChIKey
AAANZTDKTFGJLZ-UHFFFAOYSA-N
Synonyms
1,5,8-Trihydroxy-3-methoxy-2-prenylxanthone 1,5,8-Trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one HP7RT2A4Q3 DTXSID30556803

Physical Properties

Melting Point
193 - 195 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
94.67
TPSA
100.13

LogP / Solubility

WLOGP
3.58
MLOGP
3.17
XLogP3
4.3
Consensus LogP
3.68
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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