ANPDB

Select a section from the left sidebar

Glaberrimoside C

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

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)CC2)C(=O)OC2OC(COC3OC(CO)C(C(C3O)O)O)C(C(C2OC2OC(C)C(C(C2O)O)O)O)O)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
InChI	InChI=1S/C60H98O27/c1-24-34(64)39(69)45(75)50(79-24)85-48-43(73)38(68)30(23-78-49-44(74)40(70)35(65)27(20-61)80-49)83-53(48)87-54(77)60-17-15-55(2,3)19-26(60)25-9-10-32-57(6)13-12-33(56(4,5)31(57)11-14-59(32,8)58(25,7)16-18-60)84-52-47(42(72)37(67)29(22-63)82-52)86-51-46(76)41(71)36(66)28(21-62)81-51/h9,24,26-53,61-76H,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?,53?,57-,58+,59+,60-/m0/s1
InChIKey	KDASOESVXGZBPI-NAEOVAEGSA-N
Formula	C₆₀H₉₈O₂₇
HBA	27
HBD	16
MW	1251.42
Rotatable Bonds	14
TPSA	433.05
LogP	-3.18
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	87
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1250.63
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia glaberrima	Mimosaceae	Plantae	1179216

Showing of synonyms

Noté OP, Azouaou SA, et al. (2016). Phenotype-specific apoptosis induced by three new triterpenoid saponins from Albizia glaberrima (Schumach. & Thonn.) Benth.. Fitoterapia,2016, 109, 80-86. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1251.42 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: 1251.42 g/mol

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1251.42 g/mol

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

Level: 3

Mol. Weight: 1251.42 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(O6)C(OC7CCCCO7)CCC6COC8CCCCO8

Level: 3

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1251.42 g/mol

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

Level: 3

Mol. Weight: 1251.42 g/mol

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

Level: 2

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1251.42 g/mol

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

Level: 2

Mol. Weight: 1251.42 g/mol

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

Level: 2

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 1251.42 g/mol

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

Level: 1

Mol. Weight: 1251.42 g/mol

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

Level: 1

Mol. Weight: 1251.42 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1251.42 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1251.42 g/mol

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

Level: 0

Mol. Weight: 1251.42 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1251.42 g/mol

Induced apoptosis of pancreatic carcinoma cell (aspc-1)

Absorption

Caco-2 (logPapp): -6.58
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 13356034639.24
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1745477163423.22

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.66
Plasma Protein Binding: 3.28
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: 1.36
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -40595856230.92
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -16576.1
Liver Injury II: Safe
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: -3167956959470922.0
Rat (Acute): 4.19
Rat (Chronic Oral): 6794988.47
Fathead Minnow: 3998870532749.8
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: 356307354920599.44
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -198071322.06
Log(P): -23057.37
Log S: -2.92
Log(Vapor Pressure): -11733021293762.3
Melting Point: -3561781.64
pKa Acid: -85493595510.21
pKa Basic: -687793063.54

No predicted protein targets found for this compound.

Download SDF