ANPDB

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Begoniifolide

Family: Plantae - Araliaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Oleanane-Type Saponin

Canonical Smiles	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(CC4C4=CCC5[C@@](C4(CC3)C)(C)CCC3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C59H96O26/c1-24-34(63)37(66)41(70)50(78-24)84-47-29(21-61)80-48(44(73)40(47)69)77-23-30-36(65)39(68)43(72)52(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-49-45(74)46(27(62)22-76-49)83-51-42(71)38(67)35(64)28(20-60)79-51/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,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+,56+,57?,58-,59+/m1/s1
InChIKey	OTPKBELVFIMVQF-MPEOPZRRSA-N
Formula	C₅₉H₉₆O₂₆
HBA	26
HBD	15
MW	1221.39
Rotatable Bonds	13
TPSA	412.82
LogP	-2.54
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	85
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1220.62
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Meryta lanceolata	Araliaceae	Plantae	310849

Showing of synonyms

Melek FR, Miyase T, et al. (2004). Further saponins from Meryta lanceolata. Phytochemistry,2004,65(7),909-914. [View] [PubMed]

Pubchem: 23304700

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(O7)CCCC7COC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1221.39 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1221.39 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)CCCC6COC7CCCCO7

Level: 2

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1221.39 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1221.39 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1221.39 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1221.39 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1221.39 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1221.39 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1221.39 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1221.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.52
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1576906128.150
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 206083302221.39

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.690
Plasma Protein Binding: 64.47
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: 1.430
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -4793032575.320
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1957.520
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: -374031284866156.250
Rat (Acute): 3.920
Rat (Chronic Oral): 802264.620
Fathead Minnow: 472135224871.540
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: 42068153044837.992
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -23385683.870
Log(P): -2721.55
Log S: -3.27
Log(Vapor Pressure): -1385282537407.05
Melting Point: -417430.91
pKa Acid: -10093970711.46
pKa Basic: -81205695.68

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	0.8396
Aldos-2-ulose dehydratase	P84193	AUD_PHACH	Phanerodontia chrysosporium	3	0.8396
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7263
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7263

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