ANPDB

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Gummiferaoside D

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

Canonical Smiles	OCC1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4OC(C)[C@H]([C@@H](C4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4OC(C)[C@H]([C@@H](C4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4OC(C)[C@H]([C@@H](C4O)O)O)(C=C)C)/C)(C=C)C)/C)(C=C)C)/CO)C(CC3C3=CCC4[C@@]([C@@]3(C[C@H]2O)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC(CO[C@@H]3OC(C)[C@@H]([C@@H](C3O[C@@H]3OC[C@H]([C@@H](C3O)O)O)O)O)[C@H]([C@@H](C2O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)O)O)(C)C)C([C@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O[C@@H]1O[C@H]([C@H](C1O)O)CO
InChI	InChI=1S/C124H196O60/c1-21-118(15,182-109-90(152)78(140)70(132)51(6)162-109)34-24-27-49(4)101(156)174-94-53(8)165-110(91(153)84(94)146)183-119(16,22-2)35-25-28-50(5)102(157)175-95-54(9)166-111(92(154)85(95)147)184-120(17,23-3)36-26-29-56(42-125)103(158)172-69-41-124(115(159)181-114-100(82(144)75(137)62(45-128)170-114)180-108-93(155)97(177-106-88(150)79(141)73(135)60(43-126)167-106)96(55(10)164-108)176-105-87(149)76(138)63(46-129)169-105)58(39-116(69,11)12)57-30-31-66-121(18)37-33-68(117(13,14)65(121)32-38-122(66,19)123(57,20)40-67(124)131)173-113-99(179-107-89(151)80(142)74(136)61(44-127)168-107)83(145)77(139)64(171-113)48-161-112-98(81(143)71(133)52(7)163-112)178-104-86(148)72(134)59(130)47-160-104/h21-23,27-30,51-55,58-100,104-114,125-155H,1-3,24-26,31-48H2,4-20H3/b49-27+,50-28+,56-29+/t51?,52?,53?,54?,55?,58?,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	REAKXNBNOFKBTJ-OBMDKTQRSA-N
Formula	C₁₂₄H₁₉₆O₆₀
HBA	60
HBD	31
MW	2646.87
Rotatable Bonds	46
TPSA	926.16
LogP	-7.29
Number Rings	16
Number Aromatic Rings	0
Heavy Atom Count	184
Formal Charge	0
Fraction CSP3	0.85
Exact Mass	2645.23
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia gummifera	Mimosaceae	Plantae	1561840

Showing of synonyms

Simo LM, Noté OP, et al. (2017). New Cytotoxic Triterpenoid Saponins from the Roots of Albizia gummifera (J.F.Gmel.) C.A.Sm. Chem Biodivers. 2017,14(10). [View] [PubMed]

No compound-protein relationship available.

No scaffolds available.

Anticancer

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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