Alienusolin - Compound Card

Alienusolin

Select a section from the left sidebar

Alienusolin

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Ester
    • Subclass: 4Alpha-Deoxyphorbol Ester
Canonical Smiles CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)OC(=O)CCCCCCCCC
InChI InChI=1S/C42H66O8/c1-8-10-12-14-16-18-20-22-35(44)48-27-31-25-32-33(24-28(3)37(32)46)41(47)29(4)39(49-36(45)23-21-19-17-15-13-11-9-2)42(50-30(5)43)38(34(41)26-31)40(42,6)7/h24,26,29,32-34,38-39,47H,8-23,25,27H2,1-7H3/t29-,32-,33-,34+,38-,39-,41+,42-/m1/s1
InChIKey YMCCUVWXVOLFTA-YMUWMDDLSA-N
Formula C42H66O8
HBA 8
HBD 1
MW 698.98
Rotatable Bonds 20
TPSA 116.2
LogP 8.77
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.81
Exact Mass 698.48
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Croton alienus Euphorbiaceae Plantae 100370

Showing of synonyms

  • Ndunda B, Langat MK, et al. (2013). Alienusolin, a new 4α-deoxyphorbol ester derivative, and crotonimide C, a new glutarimide alkaloid from the Kenyan Croton alienus.. Planta Med,2013,79(18),1762-1766. [View] [PubMed]
Pubchem: 163004368

No compound-protein relationship available.

Structure

SMILES: C12C(C1)CCC3C4C(C(=O)C=C4)CC=CC23

Level: 0

Mol. Weight: 698.98 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.65
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.63
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
161.98

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.41
Plasma Protein Binding
106.81
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
6.55
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.27
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.61
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
7.35
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-299673.02
Rat (Acute)
2.74
Rat (Chronic Oral)
2.7
Fathead Minnow
390.74
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
30328.62
Hydration Free Energy
-2.92
Log(D) at pH=7.4
5.66
Log(P)
9.8
Log S
-6.25
Log(Vapor Pressure)
-967.07
Melting Point
105.84
pKa Acid
7.91
pKa Basic
2.84
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8103
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8103
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7459
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7459
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7408
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7408
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7396
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7396
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7328
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7328
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7208
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7208
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7094
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7094
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7077
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7077

Download SDF