ANPDB

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Leonticin E

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

Canonical Smiles	OCC1O[C@@](O)(OCC2O[C@@](O)(OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CC[C@@H](C5(C)C)O[C@@H]5OC[C@@H](C([C@@H]5O[C@]5(O)OC(CO)[C@H](C([C@@H]5O)O)O)O[C@]5(O)OC(CO)[C@H](C([C@@H]5O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@H](C([C@@H]2O)O)O)[C@H](C([C@@H]1OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	InChI=1S/C65H106O35/c1-25-36(70)40(74)44(78)53(91-25)93-47-31(22-68)96-62(85,52(83)45(47)79)90-24-32-39(73)43(77)51(82)65(88,97-32)100-55(84)61-17-15-56(2,3)19-27(61)26-9-10-34-58(6)13-12-35(57(4,5)33(58)11-14-60(34,8)59(26,7)16-18-61)92-54-48(99-64(87)50(81)42(76)38(72)30(21-67)95-64)46(28(69)23-89-54)98-63(86)49(80)41(75)37(71)29(20-66)94-63/h9,25,27-54,66-83,85-88H,10-24H2,1-8H3/t25-,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?,54+,58+,59-,60-,61+,62+,63-,64-,65-/m1/s1
InChIKey	LMVPDXSPXOXJKL-ZYLJKKMDSA-N
Formula	C₆₅H₁₀₆O₃₅
HBA	35
HBD	22
MW	1447.53
Rotatable Bonds	16
TPSA	572.89
LogP	-7.44
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	100
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1446.65
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 and Ghalya NS. (2003). Triterpenoid saponins from Meryta lanceolata. Phytochemistry,2003,62(4),557-562. [View] [PubMed]

Pubchem: 162903742

Nmrshiftdb2: 70065531

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9OCCC(OC1CCCCO1)C9OC1CCCCO1

Level: 6

Mol. Weight: 1447.53 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8OCCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1447.53 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OCC3CCCC(O3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1447.53 g/mol

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: 1447.53 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1447.53 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: 1447.53 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: 1447.53 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1447.53 g/mol

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

Level: 3

Mol. Weight: 1447.53 g/mol

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

Level: 3

Mol. Weight: 1447.53 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1447.53 g/mol

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

Level: 3

Mol. Weight: 1447.53 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 1447.53 g/mol

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

Level: 2

Mol. Weight: 1447.53 g/mol

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

Level: 2

Mol. Weight: 1447.53 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 1447.53 g/mol

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

Level: 2

Mol. Weight: 1447.53 g/mol

SMILES: O1CCCCC1COC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1447.53 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1447.53 g/mol

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

Level: 1

Mol. Weight: 1447.53 g/mol

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

Level: 1

Mol. Weight: 1447.53 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1447.53 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1447.53 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1447.53 g/mol

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

Level: 0

Mol. Weight: 1447.53 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1447.53 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 772876907604841200
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 101005917453472300000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.48
Plasma Protein Binding: 26.02
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: 1.49
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2349168635063635000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -959193563964.27
Liver Injury II: Toxic
hERG Blockers: Toxic
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: -183320867281039650000000
Rat (Acute): 147840598.44
Rat (Chronic Oral): 393207174202474.3
Fathead Minnow: 231403625596184130000
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: 20618515242536254000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -11461837574467236
Log(P): -1334293064072.67
Log S: -2.08
Log(Vapor Pressure): -678957286523572600000
Melting Point: -206310755423054.1
pKa Acid: -4947276386736599000
pKa Basic: -39800678668985600

No predicted protein targets found for this compound.

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