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Argeloside D

Family: Plantae - Apocynaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Pregnane Glycoside

Canonical Smiles	COC1CC(OC(C1OC1CC(O)C(C(O1)C)OC1OC(C)C(C(C1O)OC)OC1OC(CO)C(C(C1O)O)O)C)OC1C(O)CC(OC1C)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@@]43O[C@H]3[C@@H]2[C@](O4)(C)OC3)C)C1)C
InChI	InChI=1S/C53H84O22/c1-22-42(30(55)17-35(64-22)68-27-12-14-50(5)26(16-27)10-11-29-28(50)13-15-51(6)47-34-21-63-52(47,7)75-53(29,51)74-34)70-37-19-32(61-8)44(24(3)66-37)71-36-18-31(56)43(23(2)65-36)72-49-41(60)46(62-9)45(25(4)67-49)73-48-40(59)39(58)38(57)33(20-54)69-48/h10,22-25,27-49,54-60H,11-21H2,1-9H3/t22?,23?,24?,25?,27-,28-,29+,30?,31?,32?,33?,34+,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47-,48?,49?,50-,51+,52+,53-/m0/s1
InChIKey	CKMSDBKAGXFLJU-RZDHAWFYSA-N
Formula	C₅₃H₈₄O₂₂
HBA	22
HBD	7
MW	1073.23
Rotatable Bonds	13
TPSA	280.06
LogP	1.02
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	75
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	1072.55
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Solenostemma argel	Apocynaceae	Plantae	219273

Showing of synonyms

Perrone A, Plaza A, et al. (2006). 14,15-Secopregnane derivatives from the leaves of Solenostemma argel. Journal of Natural Products,2006,69(1),50-54. [View] [PubMed]

Pubchem: 162817546

Nmrshiftdb2: 70044108

No compound-protein relationship available.

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC(OC1)CCC1OC1CCCCO1

Level: 5

Mol. Weight: 1073.23 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1

Level: 4

Mol. Weight: 1073.23 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCC(OC3)OC4CCC(OC4)OC5CCCOC5

Level: 4

Mol. Weight: 1073.23 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9

Level: 3

Mol. Weight: 1073.23 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1073.23 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC8CCCCO8

Level: 2

Mol. Weight: 1073.23 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1073.23 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CCCCO7

Level: 1

Mol. Weight: 1073.23 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1073.23 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCCC6

Level: 0

Mol. Weight: 1073.23 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1073.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.12
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 835129.850
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 109142573.49

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.650
Plasma Protein Binding: 54.07
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: Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 3.090
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2538408.950
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -2.900
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.050
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
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: -198088522641.220
Rat (Acute): 4.020
Rat (Chronic Oral): 426.000
Fathead Minnow: 250044431.430
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 22279463840.530
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -12371.240
Log(P): 1.46
Log S: -3.47
Log(Vapor Pressure): -733651377.01
Melting Point: 165.6
pKa Acid: -5345713.45
pKa Basic: -42993.84

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7525
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.7525
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7027
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.7027

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