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3-O-alpha-L-rhamnopyranosyl-(1→2)-[alpha-L-rhamnopyranosyl-(1→4)]-beta-D-glucopyranosyl-26-O-beta-D-glucopyranosyl-22 alpha-methoxy-(25R)-furost-5-ene-3beta,26-diol

Family: Plantae - Agavaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Furostanol Saponin

Canonical Smiles	OCC1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(CO[C@@H]3OC(CO)[C@H](C([C@@H]3O)O)O)C)C)C2)C)[C@H](C([C@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O
InChI	InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21?,22?,23-,24-,26?,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?/m1/s1
InChIKey	HSSJYSJXBOCKQM-LOMNDHJCSA-N
Formula	C₅₂H₈₆O₂₂
HBA	22
HBD	12
MW	1063.24
Rotatable Bonds	15
TPSA	335.06
LogP	-1.33
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	74
Formal Charge	0
Fraction CSP3	0.96
Exact Mass	1062.56
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Agave decipiens	Agavaceae	Plantae	2695036

Showing of synonyms

Abdel-Gawad MM, El-Sayed MM and Abdel-Hameed ES. (1999). Molluscicidal steroidal saponins and lipid content of Agave decipiens. Fitoterapia,1999,70,371-381. [View]

Pubchem: 162920534

Nmrshiftdb2: 60019332

No compound-protein relationship available.

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(C7OC8CCCCO8)OCC(C7)OC9CCCCO9

Level: 4

Mol. Weight: 1063.24 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1063.24 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1063.24 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(C6OC7CCCCO7)OCC(C6)OC8CCCCO8

Level: 3

Mol. Weight: 1063.24 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1063.24 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1063.24 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1063.24 g/mol

SMILES: O1CCCCC1OC2CC(COC2)OC3CCCCO3

Level: 2

Mol. Weight: 1063.24 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6

Level: 1

Mol. Weight: 1063.24 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1063.24 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1063.24 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(=CC4)CCCC5

Level: 0

Mol. Weight: 1063.24 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1063.24 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.61
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 276940.5
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 36193718.89

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.81
Plasma Protein Binding: 38.11
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: 1.65
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -841778.14
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.51
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 4.05
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: -65689853628.51
Rat (Acute): 3.71
Rat (Chronic Oral): 141.49
Fathead Minnow: 82919462.24
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 7388283303.75
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -4095.47
Log(P): 0.27
Log S: -2.55
Log(Vapor Pressure): -243292248.34
Melting Point: 238.13
pKa Acid: -1772672.77
pKa Basic: -14246.14

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.9069
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.9069

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