Calendustellatoside D - Compound Card

Calendustellatoside D

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Calendustellatoside D

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[C@H]3[C@@]2(C)CC[C@@]2(C3=CC(C)(C)CC2)C(=O)O)C)C)[C@H](C([C@@H]1O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O
InChI	InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h18,22,24-41,49-58H,8-17,19-21H2,1-7H3,(H,59,60)/t22-,24?,25?,26?,27?,28?,29+,30+,31-,32-,33?,34?,35+,36+,37?,38+,39+,40+,41+,45+,46-,47-,48+/m1/s1
InChIKey	QRVVZOIGMJHYAD-SECRXAQISA-N
Formula	C₄₈H₇₈O₁₈
HBA	17
HBD	11
MW	943.13
Rotatable Bonds	10
TPSA	294.98
LogP	0.71
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	942.52
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: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC6OCCC(OC7CCCCO7)C6OC8CCCCO8

Level: 3

Mol. Weight: 943.13 g/mol

SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC(OCCC6)C6OC7CCCCO7

Level: 2

Mol. Weight: 943.13 g/mol

SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 943.13 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 943.13 g/mol

SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 943.13 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 943.13 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 943.13 g/mol

SMILES: C1CCCC2CCC(C3C=12)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 943.13 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 943.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.2
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2927.22
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 383447.34

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.99
Plasma Protein Binding: 77.87
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: 1.97
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 78268821.65
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -27.67
Log(P): 2.54
Log S: -2.35
Log(Vapor Pressure): -2577211.49
Melting Point: 227.45
pKa Acid: -18698.53
pKa Basic: -117.17

No predicted protein targets found for this compound.