ANPDB

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Boromoenoside B

Family: Plantae - Mimosaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Triterpene Glycoside

Canonical Smiles	OCC1OC(OC(=O)[C@@]23CCC(CC3C3=CCC4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)C)OC2OC(COC3OCC(C(C3O)O)O)C(C(C2OC2OCC(C(C2O)O)O)O)O)(C)C)C(C(C1O)O)OC1OC(COC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O
InChI	InChI=1S/C64H104O31/c1-59(2)14-16-64(58(83)95-57-51(44(77)39(72)30(20-66)89-57)94-55-49(82)43(76)40(73)31(90-55)24-87-53-48(81)42(75)38(71)29(19-65)88-53)17-15-62(6)25(26(64)18-59)8-9-34-61(5)12-11-35(60(3,4)33(61)10-13-63(34,62)7)92-56-50(93-54-47(80)37(70)28(68)22-85-54)45(78)41(74)32(91-56)23-86-52-46(79)36(69)27(67)21-84-52/h8,26-57,65-82H,9-24H2,1-7H3/t26?,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?,55?,56?,57?,61-,62+,63+,64-/m0/s1
InChIKey	QLWHFCSWFLPGRO-CREAWMGASA-N
Formula	C₆₄H₁₀₄O₃₁
HBA	31
HBD	18
MW	1369.51
Rotatable Bonds	16
TPSA	491.97
LogP	-5.11
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	95
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1368.66
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Albizia morombensis	Mimosaceae	Plantae	2952291

Showing of synonyms

Noté OP, Jihu D, et al. (2015). Triterpenoid saponins from Albizia boromoensis Aubrév. & Pellegr. Phytochemistry Letters, 2015, 11, 37-42. [View]

No compound-protein relationship available.

SMILES: O1CCCCC1OCC2CCCC(O2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)C(OC1CCCCO1)CCC9COC1CCCCO1

Level: 6

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)C(OC9CCCCO9)CCC8COC1CCCCO1

Level: 5

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(OCCC7)C7OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)C(OC8CCCCO8)CCC7COC9CCCCO9

Level: 4

Mol. Weight: 1369.51 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: 1369.51 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 1369.51 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 1369.51 g/mol

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

Level: 3

Mol. Weight: 1369.51 g/mol

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

Level: 3

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)OC(CC4)CC(CC5)C4C(CC6)C5C(C=67)CCC8C7CCCC8

Level: 3

Mol. Weight: 1369.51 g/mol

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

Level: 2

Mol. Weight: 1369.51 g/mol

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

Level: 2

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 1369.51 g/mol

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

Level: 2

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC3CCCOC3

Level: 2

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3

Level: 2

Mol. Weight: 1369.51 g/mol

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

Level: 1

Mol. Weight: 1369.51 g/mol

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

Level: 1

Mol. Weight: 1369.51 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1369.51 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1369.51 g/mol

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

Level: 0

Mol. Weight: 1369.51 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1369.51 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 953834643392059.5
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 124654866706199710

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.52
Plasma Protein Binding: -3.63
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: 1.56
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -2899190373868996.5
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1183773944.51
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: -226242577586317200000
Rat (Acute): 182374.53
Rat (Chronic Oral): 485270590992.31
Fathead Minnow: 285583121612153400
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: 25446017405687430000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -14145446877017.28
Log(P): -1646697031.82
Log S: -2.68
Log(Vapor Pressure): -837924619305066500
Melting Point: -254615190564.03
pKa Acid: -6105601515985087.0
pKa Basic: -49119384055549.21

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	0.8437

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