CAS RN: 1393644-51-3
Nujiangefolin A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251018 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1393644-51-3
- Purity/Analytical Methods: >99.0%
1393644-51-3 / (1R,13R,15S)-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-enyl)-13-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)-3-oxatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione
Basic Information
CAS
1393644-51-3
Multi CAS
No
Molecular Formula
C38H48O6
Molecular Weight
600.800000
Exact Mass
600.345089
SMILES
CC(=CC[C@H]1C[C@]2(C(=O)C3=C([C@](C2=O)(C1(C)C)CC=C(C)C)OC4=CC(=C(C=C4C3=O)O)O)CC(CCC(=C)C)C(=C)C)C
InChI
InChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)34-31(33(37)42)32(41)27-17-28(39)29(40)18-30(27)44-34/h12,15,17-18,25-26,39-40H,1,7,11,13-14,16,19-20H2,2-6,8-10H3/t25?,26-,37-,38+/m0/s1
InChIKey
GNNBHBRZPVSHKB-IVQHQZAFSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
176.22
TPSA
104.81
LogP / Solubility
WLOGP
8.89
MLOGP
7.87
XLogP3
9.8
Consensus LogP
8.85
Log S (ESOL)
-8.67
Class (ESOL)
Insoluble
Log S (Ali)
-10.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.07
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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