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CAS 1373888-27-7 Spathulatol molecular structure lightbox
CAS RN: 1373888-27-7

Spathulatol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1373888-27-7
  • Purity/Analytical Methods: >99.0%
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1373888-27-7 / 4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol

Standard CAS: 1373888-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373888-27-7
Multi CAS
No
Molecular Formula
C30H34O9
Molecular Weight
538.600000
Exact Mass
538.220283
SMILES
COC1=C2C(=C3[C@@H]([C@H]([C@@H](CC3=C1)CO)CO)C4=CC(=C(C=C4)O)OC)[C@H]([C@H](O2)C5=CC(=C(C=C5)O)OC)CO
InChI
InChI=1S/C30H34O9/c1-36-23-9-15(4-6-21(23)34)26-19(13-32)18(12-31)8-17-11-25(38-3)30-28(27(17)26)20(14-33)29(39-30)16-5-7-22(35)24(10-16)37-2/h4-7,9-11,18-20,26,29,31-35H,8,12-14H2,1-3H3/t18-,19-,20+,26+,29+/m0/s1
InChIKey
BEMKEMOWLZXDHN-QBBKHEGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
5
Molar refractivity
142.21
TPSA
138.07

LogP / Solubility

WLOGP
3.24
MLOGP
2.89
XLogP3
2.7
Consensus LogP
2.94
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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