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Cladiellisin

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]1CC(=C)[C@@H](O)CC[C@@]([C@@H]2O1)(C)O)C(C)C
InChI	InChI=1S/C20H32O3/c1-11(2)14-7-6-12(3)17-16-10-13(4)15(21)8-9-20(5,22)19(23-16)18(14)17/h11,14-19,21-22H,3-4,6-10H2,1-2,5H3/t14-,15+,16-,17-,18-,19-,20-/m1/s1
InChIKey	KIZAKRQUJAYYGA-UVIHBWEYSA-N
Formula	C₂₀H₃₂O₃
HBA	3
HBD	2
MW	320.47
Rotatable Bonds	1
TPSA	49.69
LogP	3.46
Number Rings	3
Number Aromatic Rings	0
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.8
Exact Mass	320.24
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: 44567169

Zinc: ZINC000040872738

Chembl: CHEMBL464225

No compound-protein relationship available.

SMILES: C=C1CCCC(C12)C3CCCCC(=C)CC2O3

Level: 0

Mol. Weight: 320.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.57
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: -2.3

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.94
Plasma Protein Binding: 54.66
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: 15.57
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.1
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.21
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 3.95
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: -0.17
Rat (Acute): 3.22
Rat (Chronic Oral): 1.25
Fathead Minnow: 3.89
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: 382.75
Hydration Free Energy: -4.96
Log(D) at pH=7.4: 2.93
Log(P): 4.23
Log S: -4.27
Log(Vapor Pressure): -7.21
Melting Point: 142.86
pKa Acid: 10.14
pKa Basic: 7.51

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.9444
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.9444
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	3	0.9192
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	3	0.9192
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8781
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8781
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	3	0.8770
Nuclear receptor subfamily 1 group I member 3	O35627	NR1I3_MOUSE	Mus musculus	3	0.8770
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8393
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8393
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.8153
Abscisic acid receptor PYL3	Q9SSM7	PYL3_ARATH	Arabidopsis thaliana	3	0.8153
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8110
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.8110
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8068
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8068
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8032
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8032
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7920
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.7920
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7892
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7892
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7759
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7759
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7545
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7545
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7459
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7459
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	3	0.7404
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	3	0.7404
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	2	0.7393
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	2	0.7393
Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	CP17A_HUMAN	Homo sapiens	3	0.7385
Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	CP17A_HUMAN	Homo sapiens	3	0.7385
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7287
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7287
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7184
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7184
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7124
Nuclear receptor ROR-beta	P45446	RORB_RAT	Rattus norvegicus	2	0.7124
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.7044
Macrophage metalloelastase	P39900	MMP12_HUMAN	Homo sapiens	3	0.7044

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