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Furcreafurostatin-22-O-methyl ether

Family: Plantae - Agavaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Steroidal Saponin

Canonical Smiles	OCC1OC(O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC2C3[C@H](C)C(O2)(OC)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)OC1CC(CO)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)O)O)O
InChI	InChI=1S/C71H120O37/c1-25(24-95-63-53(89)49(85)44(80)36(19-73)99-63)9-14-71(94-6)26(2)41-34(108-71)17-33-31-8-7-29-16-30(10-12-69(29,4)32(31)11-13-70(33,41)5)97-65-56(92)52(88)59(40(23-77)103-65)105-68-62(107-67-57(93)60(46(82)38(21-75)101-67)106-66-55(91)50(86)45(81)37(20-74)100-66)61(47(83)39(22-76)102-68)98-35-15-28(18-72)58(51(87)43(35)79)104-64-54(90)48(84)42(78)27(3)96-64/h25-68,72-93H,7-24H2,1-6H3/t25?,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?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69-,70-,71?/m0/s1
InChIKey	HMHQXBPBKSYJRN-QHHQILSKSA-N
Formula	C₇₁H₁₂₀O₃₇
HBA	37
HBD	22
MW	1565.7
Rotatable Bonds	25
TPSA	583.51
LogP	-8.14
Number Rings	12
Number Aromatic Rings	0
Heavy Atom Count	108
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	1564.75
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Furcraea tuberosa	Agavaceae	Plantae	39538

Showing of synonyms

Tapondjoua LA, Jenett-Siems K, et al. (2017). Flavonol glycosides and cytotoxic steroidal saponins from Furcraea tuberosa (Agavaceae). Natural Product Communications, 2017, 12(3), 347-350. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(C8OC(OCC9)CC9OC1CCCCO1)OC1CCC(CC1)OC1CCCCO1

Level: 7

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(OC9CCCCC9)C8OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(C8OC9CCCCO9)OC1CCC(CC1)OC1CCCCO1

Level: 6

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(C7OC(OCC8)CC8OC9CCCCO9)OC1CCC(CC1)OC1CCCCO1

Level: 6

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCCC8)C8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(C8OC9CCCCO9)OC1CCCCC1

Level: 5

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCC(CC9)OC1CCCCO1

Level: 5

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(OC8CCCCC8)C7OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(C7OC8CCCCO8)OC9CCC(CC9)OC1CCCCO1

Level: 5

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(CCOC3OC4CCCOC4)OC5CCC(CC5)OC6CCCCO6

Level: 5

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCCC8)C8OC9CCCCO9

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCCCC9

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCCC7)C7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(C7OC8CCCCO8)OC9CCCCC9

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCC7)CC7OC8CCC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OC4CCCCC4)CCOC3OC5CCCOC5

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OC(CC2)CCC2OC3C(COCC3)OC(OCC4)CC4OC5CCCCO5

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: C1OCCCC1OC2OCCC(C2OC3CCCCO3)OC4CCC(CC4)OC5CCCCO5

Level: 4

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCCC7)C7OC8CCCCO8

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCC7)CC7OC8CCCCC8

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: C1OCCCC1OC(OCCC2)C2OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCC3)CCOC2OC4CCCOC4

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OC(COCC2)C2OC3CCC(CC3)OC4CCCCO4

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: C1OCCCC1OC(OCC2)CC2OC3CCC(CC3)OC4CCCCO4

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: C1CCCCC1OC2C(COCC2)OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

Level: 2

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1565.7 g/mol

SMILES: C1COCCC1OC2CCC(CC2)OC3CCCCO3

Level: 2

Mol. Weight: 1565.7 g/mol

SMILES: C1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1565.7 g/mol

SMILES: C1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1565.7 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1565.7 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1565.7 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1565.7 g/mol

SMILES: C1CCCCC1OC2CCOCC2

Level: 1

Mol. Weight: 1565.7 g/mol

SMILES: C1CCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1565.7 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1565.7 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1565.7 g/mol

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 1565.7 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: 7176562650713078000000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 937892972100206900000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.47
Plasma Protein Binding: -5.49
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: 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: 1.62
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -21813265140306495000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -8906613111392330.0
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: -1702230677065418500000000000
Rat (Acute): 1372778526992.79
Rat (Chronic Oral): 3651135535748036600
Fathead Minnow: 2148704543127028000000000
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: 191453759444703030000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -106429175923120310000
Log(P): -12389612670528056
Log S: -1.08
Log(Vapor Pressure): -6304474546263772000000000
Melting Point: -1915703956161816800
pKa Acid: -45938064954577280000000
pKa Basic: -369570142044790060000

No predicted protein targets found for this compound.

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