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CAS 1802-12-6 Phytolaccagenin molecular structure lightbox
CAS RN: 1802-12-6

Phytolaccagenin

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250315 100mg In stock Shanghai Inquiry
Batchno.20260624 25mg In stock Shanghai Inquiry
Batchno.20250729 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1802-12-6
  • Purity/Analytical Methods: >99.0%
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1802-12-6 / (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Standard CAS: 1802-12-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1802-12-6
Multi CAS
No
Molecular Formula
C31H48O7
Molecular Weight
532.700000
Exact Mass
532.340004
SMILES
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
InChIKey
CYJWWQALTIKOAG-FLORRLIPSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
141.83
TPSA
124.29

LogP / Solubility

WLOGP
4.33
MLOGP
3.85
XLogP3
4.5
Consensus LogP
4.23
Log S (ESOL)
-5.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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