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Cesdiurin I

Family: Plantae - Solanaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Furostanol Steroidal Saponin

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4[C@H](O)[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CCC(=C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C46H74O20/c1-19(18-60-41-36(56)33(53)30(50)25(15-47)62-41)8-13-46(59-5)20(2)28-40(66-46)32(52)29-23-7-6-21-14-22(9-11-44(21,3)24(23)10-12-45(28,29)4)61-42-38(58)35(55)39(27(17-49)64-42)65-43-37(57)34(54)31(51)26(16-48)63-43/h6,20,22-43,47-58H,1,7-18H2,2-5H3/t20-,22-,23+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40+,41+,42+,43-,44-,45+,46+/m0/s1
InChIKey	AKLSRYWIXHNHLA-HYVLAWLISA-N
Formula	C₄₆H₇₄O₂₀
HBA	20
HBD	12
MW	947.08
Rotatable Bonds	14
TPSA	316.6
LogP	-2.31
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.91
Exact Mass	946.48
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cestrum diurnum	Solanaceae	Plantae	693370

Showing of synonyms

Fouad MA, Mohamed KM, et al. (2008). Cesdiurins I-III, steroidal saponins from Cestrum diurnum L.. Journal of Natural Medicines,2008,62(2),168-173. [View] [PubMed]

Pubchem: 101851848

Nmrshiftdb2: 70106813

No compound-protein relationship available.

SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 947.08 g/mol

SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 947.08 g/mol

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

Level: 2

Mol. Weight: 947.08 g/mol

SMILES: O1CCCCC1OCC(=C)CCC(C2)OC3CC(C4C23)C5C(CC4)C6C(=CC5)CCCC6

Level: 1

Mol. Weight: 947.08 g/mol

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

Level: 1

Mol. Weight: 947.08 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 947.08 g/mol

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

Level: 0

Mol. Weight: 947.08 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 947.08 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.6
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 5815.870
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 760918.18

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.760
Plasma Protein Binding: 78.66
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: 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: 1.580
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Toxic
Bioconcentration Factor: -17690.560
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.840
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: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -1381028247.250
Rat (Acute): 3.850
Rat (Chronic Oral): 4.690
Fathead Minnow: 1743258.690
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: 155323265.650
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -71.660
Log(P): -0.11
Log S: -2.26
Log(Vapor Pressure): -5114524.9
Melting Point: 246.9
pKa Acid: -37174.57
pKa Basic: -277.21

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7521
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7521
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7145
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.7145

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