Patagonicol - Compound Card

Patagonicol

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Patagonicol

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Eunicellin-Type Diterpene
Canonical Smiles CCO[C@H]1CC[C@@](C)(O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@H](CCC1=C)C(C)C
InChI InChI=1S/C22H38O4/c1-7-25-17-10-11-21(5,23)20-19-15(13(2)3)9-8-14(4)18(19)16(26-20)12-22(17,6)24/h13,15-20,23-24H,4,7-12H2,1-3,5-6H3/t15-,16-,17+,18-,19-,20-,21-,22+/m1/s1
InChIKey USQVENVWDCVTMS-KVZHUKPDSA-N
Formula C22H38O4
HBA 4
HBD 2
MW 366.54
Rotatable Bonds 3
TPSA 58.92
LogP 3.7
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.91
Exact Mass 366.28
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cladiella pachyclados Alcyoniidae Animalia 859391

Showing of synonyms

  • Hassan HM, Khanfar MA, et al. (2010). Pachycladins A-E, prostate cancer invasion and migration inhibitory eunicellin-based diterpenoids from the Red Sea soft coral Cladiella pachyclados. Journal of Natural Products,2010,73(5),848-853. [View] [PubMed]
Pubchem: 21635654

No compound-protein relationship available.

Structure

SMILES: C=C1CCCC(C12)C3CCCCCCC2O3

Level: 0

Mol. Weight: 366.54 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.43
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.64
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.35

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.9
Plasma Protein Binding
57.71
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
16.13
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.04
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.48
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.6
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-2.67
Rat (Acute)
3.09
Rat (Chronic Oral)
1.08
Fathead Minnow
3.77
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
397.01
Hydration Free Energy
-4.5
Log(D) at pH=7.4
3.42
Log(P)
4.4
Log S
-4.3
Log(Vapor Pressure)
-7.04
Melting Point
139.33
pKa Acid
10.21
pKa Basic
7.09
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.8302
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.8302
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8066
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8066
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7979
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7979
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7703
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7703
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7634
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7634
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7521
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7521
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7487
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7487
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7472
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7472
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7028
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7028

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