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CAS 102036-29-3 (7S)-3,7,10,11-Tetrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocin-7-methanol molecular structure lightbox
CAS RN: 102036-29-3

(7S)-3,7,10,11-Tetrahydroxy-7,8-dihydro-6H-dibenzo[b,d]oxocin-7-methanol

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10 package records10 with current stock3 grade groups
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Batchno.20260327 10mg In stock Inquiry
Batchno.20260406 25mg In stock Inquiry
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Batchno.20250622 10mg In stock Shanghai Inquiry
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Batchno.20260107 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS102036-29-3
  • Purity/Analytical Methods: >99.0%
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102036-29-3 / 10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,10,14,15-tetrol

Protosappanin B | DTXSID401317139 | RefChem:176691

Standard CAS: 102036-29-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102036-29-3
Multi CAS
Yes
Molecular Formula
C16H16O6
Molecular Weight
304.290000
Exact Mass
304.094688
SMILES
C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(CO)O)O)O
InChI
InChI=1S/C16H16O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,17-21H,6-8H2
InChIKey
QRTYTQTVJQUCEP-UHFFFAOYSA-N
Synonyms
Protosappanin B DTXSID401317139 RefChem:176691 DTXCID801746956 (-)-Protosappanin B

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
5
Molar refractivity
78.11
TPSA
110.38

LogP / Solubility

WLOGP
1.13
MLOGP
1.01
XLogP3
1
Consensus LogP
1.05
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77

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
3

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