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Plicataloside

Family: Plantae - Asphodelaceae
Kingdom: Plantae
Class: Naphthalene Derivative

Canonical Smiles	OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2O)c(ccc3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C23H30O13/c1-8-5-9-3-2-4-10(33-22-19(31)17(29)14(26)11(6-24)34-22)13(9)16(28)21(8)36-23-20(32)18(30)15(27)12(7-25)35-23/h2-5,11-12,14-15,17-20,22-32H,6-7H2,1H3/t11-,12-,14-,15-,17+,18+,19-,20-,22-,23+/m1/s1
InChIKey	OTUBYPWVGQENIK-OOOSPDQTSA-N
Formula	C₂₃H₃₀O₁₃
HBA	13
HBD	9
MW	514.48
Rotatable Bonds	6
TPSA	218.99
LogP	-2.79
Number Rings	4
Number Aromatic Rings	2
Heavy Atom Count	36
Formal Charge	0
Fraction CSP3	0.57
Exact Mass	514.17
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Aloe plicatilis	Asphodelaceae	Plantae	247087

Showing of synonyms

Dagne E. (1996). Review of the chemistry of Aloes of Africa. Bulletin of the Chemical Society of Ethiopia,1996,10(1),89-103. [View] [PubMed]

Pubchem: 97032070

Zinc: ZINC000085340755

Nmrshiftdb2: 70115832

No compound-protein relationship available.

SMILES: O1CCCCC1Oc(c2)ccc(c23)cccc3OC4CCCCO4

Level: 2

Mol. Weight: 514.48 g/mol

SMILES: c1cccc(c12)cccc2OC3CCCCO3

Level: 1

Mol. Weight: 514.48 g/mol

SMILES: c1cccc(c12)ccc(c2)OC3CCCCO3

Level: 1

Mol. Weight: 514.48 g/mol

SMILES: c1cccc(c12)cccc2

Level: 0

Mol. Weight: 514.48 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 514.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.54
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.510
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1.35

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.850
Plasma Protein Binding: 75.88
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: Non-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: 6.080
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -3.740
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.870
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.240
Micronucleos: Toxic
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: -479.590
Rat (Acute): 2.450
Rat (Chronic Oral): 4.700
Fathead Minnow: 3.550
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: 622.150
Hydration Free Energy: -3.530
Log(D) at pH=7.4: -0.620
Log(P): -1.75
Log S: -2.14
Log(Vapor Pressure): -17.22
Melting Point: 206.01
pKa Acid: 3.38
pKa Basic: 6.75

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8098
Cyclin-dependent kinase 2	P24941	CDK2_HUMAN	Homo sapiens	3	0.8098
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.8089
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	3	0.8089
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7924
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7924
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7845
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7845
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7708
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7708
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7662
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7662
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7308
Glucan 1,3-beta-glucosidase	P29717	EXG1_CANAL	Candida albicans	3	0.7308
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7272
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7272
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7257
Mitochondrial poly(A) polymerase	F1NBW0	F1NBW0_CHICK	Gallus gallus	2	0.7257
Aldo-keto reductase family 1 member B1	P80276	ALDR_PIG	Sus scrofa	3	0.7246
Aldo-keto reductase family 1 member B1	P80276	ALDR_PIG	Sus scrofa	3	0.7246
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7186
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7186
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7177
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7177
Tetracycline repressor protein class B from transposon Tn10	P04483	TETR2_ECOLX	Escherichia coli	3	0.7151
Tetracycline repressor protein class B from transposon Tn10	P04483	TETR2_ECOLX	Escherichia coli	3	0.7151

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