CAS RN: 271579-11-4
thonningianin A
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS271579-11-4
- Purity/Analytical Methods: >99.0%
271579-11-4 / [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Basic Information
CAS
271579-11-4
Multi CAS
No
Molecular Formula
C42H34O21
Molecular Weight
874.700000
Exact Mass
874.159258
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1
InChIKey
XQVKQEFQGYTUAR-VHBRHXFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
30
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
21
H-bond donors
12
Molar refractivity
206.15
TPSA
357.19
LogP / Solubility
WLOGP
3.02
MLOGP
2.74
XLogP3
3.8
Consensus LogP
3.19
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-8.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
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)
-5.91
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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