Calendustellatoside C - Compound Card

Calendustellatoside C

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Calendustellatoside C

Family: Plantae - Asteraceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Triterpenoid Saponin

Canonical Smiles	OCC1O[C@@H](O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)C[CH][C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)C)C)[C@H](C([C@@H]1O)O[C@@H]1OC(COC(=O)CC(=O)O)[C@@H](C([C@@H]1O)O)O)O
InChI	InChI=1S/C51H79O21/c1-46(2)14-16-51(45(65)72-43-39(63)36(60)33(57)25(20-52)67-43)17-15-49(6)23(24(51)19-46)8-9-29-48(5)12-11-30(47(3,4)28(48)10-13-50(29,49)7)70-44-40(64)41(35(59)26(21-53)68-44)71-42-38(62)37(61)34(58)27(69-42)22-66-32(56)18-31(54)55/h8,17,24-30,33-44,52-53,57-64H,9-16,18-22H2,1-7H3,(H,54,55)/t24-,25?,26?,27?,28?,29?,30-,33+,34-,35+,36?,37?,38-,39-,40-,41?,42-,43-,44-,48-,49+,50+,51-/m0/s1
InChIKey	QXNOTHCHIMBZBS-YMDUKVOGSA-N
Formula	C₅₁H₇₉O₂₁
HBA	20
HBD	11
MW	1028.17
Rotatable Bonds	12
TPSA	338.35
LogP	-0.02
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	72
Formal Charge	0
Fraction CSP3	0.88
Exact Mass	1027.51
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Calendula stellata	Asteraceae	Plantae	1565984

Showing of synonyms

Lehbili M, Alabdul Magid A, et al. (2017). Oleanane-type triterpene saponins from Calendula stellata. Phytochemistry, 2017, 144, 33-42. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1028.17 g/mol

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

Level: 2

Mol. Weight: 1028.17 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1028.17 g/mol

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

Level: 1

Mol. Weight: 1028.17 g/mol

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

Level: 1

Mol. Weight: 1028.17 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1028.17 g/mol

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

Level: 0

Mol. Weight: 1028.17 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1028.17 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.17
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 40391.19
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 5279571.88

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.93
Plasma Protein Binding: 76.98
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: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 0.49
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 1077722972.15
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -586.17
Log(P): 1.23
Log S: -2.62
Log(Vapor Pressure): -35488730.58
Melting Point: 277.7
pKa Acid: -258504.16
pKa Basic: -2062.01

No predicted protein targets found for this compound.