Stavaroside I - Compound Card

Stavaroside I

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Stavaroside I

Family: Plantae - Apocynaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Pregnane Glycoside

Canonical Smiles	COC1CC(C)(O[C@H]2CC[C@]3(C(=CC[C@@]4(C3[C@H](OC(=O)/C(=C\C)/C)C[C@]3([C@]4(O)CC[C@H]3C(=O)C)C)O)C2)C)OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)O[C@]1(O)OC(CO)[C@H](C([C@@H]1O)O)O)C
InChI	InChI=1S/C54H86O22/c1-13-25(2)47(61)70-35-22-50(8)32(26(3)56)16-19-53(50,63)52(62)18-14-30-20-31(15-17-49(30,7)45(35)52)74-51(9)23-34(66-11)42(29(6)73-51)71-37-21-33(65-10)41(27(4)68-37)72-48-40(59)44(67-12)43(28(5)69-48)76-54(64)46(60)39(58)38(57)36(24-55)75-54/h13-14,27-29,31-46,48,55,57-60,62-64H,15-24H2,1-12H3/b25-13-/t27?,28?,29?,31-,32-,33?,34?,35+,36?,37?,38+,39?,40?,41?,42?,43?,44?,45?,46-,48?,49-,50+,51?,52-,53+,54+/m0/s1
InChIKey	GQTXGOGPFNJQOU-FDLPKXHNSA-N
Formula	C₅₄H₈₆O₂₂
HBA	22
HBD	8
MW	1087.26
Rotatable Bonds	15
TPSA	306.74
LogP	1.34
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	76
Formal Charge	0
Fraction CSP3	0.89
Exact Mass	1086.56
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Stapelia variegata	Apocynaceae	Plantae	141497

Showing of synonyms

Sayed KA, Halim AF, et al. (1995). Pregnane glycosides from Stapelia variegata. Phytochemistry,1995,39(2),395-403. [View] [PubMed]

Pubchem: 162925046

Nmrshiftdb2: 60053153

No compound-protein relationship available.

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC(OC7)CCC7OC8CCCCO8

Level: 4

Mol. Weight: 1087.26 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC(OC6)CCC6OC7CCCCO7

Level: 3

Mol. Weight: 1087.26 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1087.26 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC(OC5)CCC5OC6CCCCO6

Level: 2

Mol. Weight: 1087.26 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1087.26 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5

Level: 1

Mol. Weight: 1087.26 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1087.26 g/mol

SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4

Level: 0

Mol. Weight: 1087.26 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1087.26 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.25
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 299651.650
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 39161779.66

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.730
Plasma Protein Binding: 61.59
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: 3.210
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 7994156513.240
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -4430.370
Log(P): 1.99
Log S: -2.73
Log(Vapor Pressure): -263243448.22
Melting Point: 183.05
pKa Acid: -1918053.61
pKa Basic: -15411.77

No predicted protein targets found for this compound.