Calendustellatoside B - Compound Card

Calendustellatoside B

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Calendustellatoside B

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[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC(CO)[C@H](C([C@@H]2O)O)O)O)C)C)[C@H](C([C@@H]1O)O[C@@H]1OC(CO)[C@@H](C([C@@H]1O)O)O)O
InChI	InChI=1S/C48H78O19/c1-43(2)14-15-48(42(61)67-40-36(59)34(57)31(54)24(19-50)63-40)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)65-41-37(60)38(32(55)25(20-51)64-41)66-39-35(58)33(56)30(53)23(18-49)62-39/h8,22-41,49-60H,9-20H2,1-7H3/t22-,23?,24?,25?,26?,27?,28+,29-,30-,31+,32+,33?,34?,35-,36-,37-,38?,39-,40-,41-,45-,46+,47+,48+/m0/s1
InChIKey	ZIIOCDUFNLKUNX-ZHRFFOPSSA-N
Formula	C₄₈H₇₈O₁₉
HBA	19
HBD	12
MW	959.13
Rotatable Bonds	9
TPSA	315.21
LogP	-0.89
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	67
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	958.51
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: 959.13 g/mol

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

Level: 2

Mol. Weight: 959.13 g/mol

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

Level: 2

Mol. Weight: 959.13 g/mol

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

Level: 1

Mol. Weight: 959.13 g/mol

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

Level: 1

Mol. Weight: 959.13 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 959.13 g/mol

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

Level: 0

Mol. Weight: 959.13 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 959.13 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.47
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 4317.65
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 565130.72

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.69
Plasma Protein Binding: 77.68
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: 1.38
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 115356470.2
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -48.16
Log(P): 1.57
Log S: -2.55
Log(Vapor Pressure): -3798470.18
Melting Point: 296.63
pKa Acid: -27586.14
pKa Basic: -198.1

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7772