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CAS 13179-11-8 1,3,5,6-Tetrahydroxy-4-prenylxanthone molecular structure lightbox
CAS RN: 13179-11-8

1,3,5,6-Tetrahydroxy-4-prenylxanthone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260123 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS13179-11-8
  • Purity/Analytical Methods: >99.0%
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13179-11-8 / 1,3,5,6-tetrahydroxy-4-(3-methylbut-2-enyl)xanthen-9-one

Standard CAS: 13179-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13179-11-8
Multi CAS
No
Molecular Formula
C18H16O6
Molecular Weight
328.300000
Exact Mass
328.094688
SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C=C3)O)O)C
InChI
InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13(21)14-15(22)10-5-6-11(19)16(23)18(10)24-17(9)14/h3,5-7,19-21,23H,4H2,1-2H3
InChIKey
ZZUFNBISWJNCEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
89.78
TPSA
111.13

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
4
Consensus LogP
3.39
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
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)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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