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Lebbeckoside C

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpenoid Saponin

Canonical Smiles	OCC1OC(OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)OC(=O)/C(=C/CC[C@](OC4OC(C)C(C(C4O)O)O)(C=C)C)/C)(C=C)C)/C)(C=C)C)/C)C(CC3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)OC2OC(COC3OC(C)C(C(C3OC3OCC(C(C3O)O)O)O)O)C(C(C2OC2OC(CO)C(C(C2O)O)O)O)O)(C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(C(C1O)O)CO
InChI	InChI=1S/C124H196O58/c1-23-118(17,180-109-90(150)79(139)71(131)53(8)161-109)37-27-30-50(5)102(155)172-95-56(11)165-111(92(152)85(95)145)182-120(19,25-3)38-28-31-51(6)103(156)173-94-55(10)164-110(91(151)84(94)144)181-119(18,24-2)36-26-29-49(4)101(154)170-69-43-124(115(157)179-114-100(82(142)75(135)62(45-126)168-114)178-108-93(153)97(175-105-88(148)78(138)70(130)52(7)160-105)96(57(12)163-108)174-106-87(147)76(136)63(46-127)167-106)59(41-116(69,13)14)58-32-33-66-121(20)39-35-68(117(15,16)65(121)34-40-122(66,21)123(58,22)42-67(124)129)171-113-99(177-107-89(149)80(140)74(134)61(44-125)166-107)83(143)77(137)64(169-113)48-159-112-98(81(141)72(132)54(9)162-112)176-104-86(146)73(133)60(128)47-158-104/h23-25,29-32,52-57,59-100,104-114,125-153H,1-3,26-28,33-48H2,4-22H3/b49-29+,50-30+,51-31+/t52?,53?,54?,55?,56?,57?,59?,60?,61?,62?,63?,64?,65?,66?,67-,68+,69+,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,96?,97?,98?,99?,100?,104?,105?,106?,107?,108?,109?,110?,111?,112?,113?,114?,118-,119-,120-,121+,122-,123-,124-/m1/s1
InChIKey	PZXHJHSBLOKAOK-FCBZQRJSSA-N
Formula	C₁₂₄H₁₉₆O₅₈
HBA	58
HBD	29
MW	2614.87
Rotatable Bonds	44
TPSA	885.7
LogP	-5.24
Number Rings	16
Number Aromatic Rings	0
Heavy Atom Count	182
Formal Charge	0
Fraction CSP3	0.85
Exact Mass	2613.24
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia lebbeck	Mimosaceae	Plantae	371650

Showing of synonyms

Noté OP, Ngo Mbing J, et al. (2019). Lebbeckoside C, a new triterpenoid saponin from the stem barks of Albizia lebbeck inhibits the growth of human glioblastoma cells.. Natural product research,2019, 33(16), 2292-2299. [View] [PubMed]

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

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

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: -
Fraction Unbound (Human): -
Plasma Protein Binding: -
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: -
CYP 1A2 Inhibitor: -
CYP 1A2 Substrate: -
CYP 2C19 Inhibitor: -
CYP 2C19 Substrate: -
CYP 2C9 Inhibitor: -
CYP 2C9 Substrate: -
CYP 2D6 Inhibitor: -
CYP 2D6 Substrate: -
CYP 3A4 Inhibitor: -
CYP 3A4 Substrate: -
OATP1B1: -
OATP1B3: -

Excretion

Clearance: -
Organic Cation Transporter 2: -
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: -
Avian: -
Bee: -
Bioconcentration Factor: -
Biodegradation: -
Carcinogenesis: -
Crustacean: -
Liver Injury I (DILI): -
Eye Corrosion: -
Eye Irritation: -
Maximum Tolerated Dose: -
Liver Injury II: -
hERG Blockers: -
Daphnia Maga: -
Micronucleos: -
NR-AhR: -
NR-AR: -
NR-AR-LBD: -
NR-Aromatase: -
NR-ER: -
NR-ER-LBD: -
NR-GR: -
NR-PPAR-gamma: -
NR-TR: -
T. Pyriformis: -
Rat (Acute): -
Rat (Chronic Oral): -
Fathead Minnow: -
Respiratory Disease: -
Skin Sensitisation: -
SR-ARE: -
SR-ATAD5: -
SR-HSE: -
SR-MMP: -
SR-p53: -

General Properties

Boiling Point: -
Hydration Free Energy: -
Log(D) at pH=7.4: -
Log(P): -
Log S: -
Log(Vapor Pressure): -
Melting Point: -
pKa Acid: -
pKa Basic: -

No predicted protein targets found for this compound.

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