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(25S)-26-O-beta-D-glucopyranosyl-5alpha-furostan- 3beta,22alpha,26-triol-3-O-beta-D-galactopyranosyl-(1→2)-O-[beta-D-glucopyranosyl-(1→3)]-O-beta-D-glucopyranosyl-(1→4)-beta-D-galactopyranoside

Family: Plantae - Zygophyllaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Steroidal Glycoside

Canonical Smiles	OCC1O[C@@H](OC2CC[C@]3([C@H](C2)CCC2C3CC[C@]3(C2CC2C3[C@H](C)[C@@](O2)(O)CC[C@@H](CO[C@@H]2O[C@H](CO)C(C(C2O)O)O)C)C)C)C([C@H]([C@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1OC1OC(CO)C([C@H]([C@@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H](C1O)O)O)O)O)O
InChI	InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3/t21-,22-,23-,24?,25?,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+/m0/s1
InChIKey	FJLUJBDSFBGOPL-MGMRMFNDSA-N
Formula	C₅₆H₉₄O₂₈
HBA	28
HBD	17
MW	1215.34
Rotatable Bonds	18
TPSA	445.44
LogP	-5.49
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	84
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	1214.59
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tribulus alatus	Zygophyllaceae	Plantae	2603137

Showing of synonyms

Temraz A, El Gindi OD, et al. (2006). Steroidal saponins from the aerial parts of Tribulus alatus Del.. Phytochemistry,2006,67(10),1011-1018. [View] [PubMed]

Pubchem: 162939581

No compound-protein relationship available.

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8OCCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1215.34 g/mol

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

Level: 4

Mol. Weight: 1215.34 g/mol

SMILES: O1CCCCC1OCCCCC(C2)OC3CC(C4C23)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1215.34 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1215.34 g/mol

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

Level: 3

Mol. Weight: 1215.34 g/mol

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

Level: 3

Mol. Weight: 1215.34 g/mol

SMILES: C1COC2CC(C3C12)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1215.34 g/mol

SMILES: O1CCCCC1OC2C(OC3CCCCO3)CCOC2OC4CCCOC4

Level: 3

Mol. Weight: 1215.34 g/mol

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

Level: 2

Mol. Weight: 1215.34 g/mol

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

Level: 2

Mol. Weight: 1215.34 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1215.34 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1215.34 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1215.34 g/mol

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

Level: 1

Mol. Weight: 1215.34 g/mol

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

Level: 1

Mol. Weight: 1215.34 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1215.34 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1215.34 g/mol

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

Level: 0

Mol. Weight: 1215.34 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1215.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.67
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 231647299.76
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 30273585379.84

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.64
Plasma Protein Binding: 26.08
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: 1.45
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -704095044.61
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -287.72
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: Toxic
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -54945097788649.99
Rat (Acute): 4.05
Rat (Chronic Oral): 117851.64
Fathead Minnow: 69356528957.48
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: 6179801003964.73
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -3435344.38
Log(P): -402.12
Log S: -1.61
Log(Vapor Pressure): -203497695225.02
Melting Point: -58670.71
pKa Acid: -1482802175.18
pKa Basic: -11929081.93

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	3	0.7509
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	3	0.7509

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