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Pachycladin D

Family: Animalia - Alcyoniidae
Kingdom: Animalia
Class: Terpenoid
- Subclass: Eunicellin-Type Diterpene

Canonical Smiles	C=C1CC[C@@H]([C@@H]2[C@H]1[C@@H]1O[C@H]2[C@@]2(C)CC[C@@](C(=C)C1)(O2)O)C(C)C
InChI	InChI=1S/C20H30O3/c1-11(2)14-7-6-12(3)16-15-10-13(4)20(21)9-8-19(5,23-20)18(22-15)17(14)16/h11,14-18,21H,3-4,6-10H2,1-2,5H3/t14-,15-,16-,17-,18-,19-,20+/m1/s1
InChIKey	UIIHNSMHUFJCOO-BVMALAMASA-N
Formula	C₂₀H₃₀O₃
HBA	3
HBD	1
MW	318.46
Rotatable Bonds	1
TPSA	38.69
LogP	3.83
Number Rings	4
Number Aromatic Rings	0
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.8
Exact Mass	318.22
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: 46833117

Zinc: ZINC000049784134

Chembl: CHEMBL1096782

No compound-protein relationship available.

SMILES: C=C1CCCC(C12)C3C4CCC(O4)C(=C)CC2O3

Level: 0

Mol. Weight: 318.46 g/mol

Antimigratory

Absorption

Caco-2 (logPapp): -4.61
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.54
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.07

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.93
Plasma Protein Binding: 53.55
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: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 18.86
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.53
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.36
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.04
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: -0.45
Rat (Acute): 2.96
Rat (Chronic Oral): 0.85
Fathead Minnow: 3.9
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 363.37
Hydration Free Energy: -2.09
Log(D) at pH=7.4: 3.53
Log(P): 4.51
Log S: -4.57
Log(Vapor Pressure): -6.83
Melting Point: 130.58
pKa Acid: 9.97
pKa Basic: 6.44

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8589
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8589
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8276
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8276
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8222
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8222
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	3	0.8085
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	3	0.8085
Gastrotropin	P51161	FABP6_HUMAN	Homo sapiens	3	0.7962
Gastrotropin	P51161	FABP6_HUMAN	Homo sapiens	3	0.7962
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7920
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7920
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7752
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7752
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7605
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7605
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.7524
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.7524
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7473
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7473
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7391
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7391
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	3	0.7359
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	3	0.7359
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7289
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7289
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7268
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7268
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7125
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7125
Camphor 5-monooxygenase	P00183	CPXA_PSEPU	Pseudomonas putida	3	0.7079
Camphor 5-monooxygenase	P00183	CPXA_PSEPU	Pseudomonas putida	3	0.7079
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7076
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7076
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7076
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	2	0.7076
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.7060
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.7060
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7033
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.7033
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7019
3-alpha-hydroxysteroid dehydrogenase	P23457	DIDH_RAT	Rattus norvegicus	2	0.7019

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