Calendustellatoside E - Compound Card

Calendustellatoside E

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Calendustellatoside E

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

Canonical Smiles	OCC1O[C@@H](OC2[C@H](O)[C@@H](OC([C@H]2O)CC(=O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CO)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)O
InChI	InChI=1S/C49H78O20/c1-44(2)27-9-12-48(6)28(8-7-22-23-18-45(3,21-52)13-15-49(23,16-14-47(22,48)5)43(63)69-41-37(61)35(59)32(56)26(20-51)66-41)46(27,4)11-10-29(44)67-42-38(62)39(33(57)24(64-42)17-30(53)54)68-40-36(60)34(58)31(55)25(19-50)65-40/h7,23-29,31-42,50-52,55-62H,8-21H2,1-6H3,(H,53,54)/t23-,24?,25?,26?,27?,28?,29-,31-,32+,33+,34?,35?,36-,37-,38-,39?,40-,41-,42-,45+,46-,47+,48+,49-/m0/s1
InChIKey	NRVUHTYBTOXESD-MKFMJZKGSA-N
Formula	C₄₉H₇₈O₂₀
HBA	19
HBD	12
MW	987.14
Rotatable Bonds	11
TPSA	332.28
LogP	-0.4
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	69
Formal Charge	0
Fraction CSP3	0.92
Exact Mass	986.51
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: 987.14 g/mol

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

Level: 2

Mol. Weight: 987.14 g/mol

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

Level: 2

Mol. Weight: 987.14 g/mol

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

Level: 1

Mol. Weight: 987.14 g/mol

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

Level: 1

Mol. Weight: 987.14 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 987.14 g/mol

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

Level: 0

Mol. Weight: 987.14 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 987.14 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.23
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 11672.97
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1526424.37

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.93
Plasma Protein Binding: 80.66
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: 0.76
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 311586543.79
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -160.48
Log(P): 0.76
Log S: -2.14
Log(Vapor Pressure): -10260240.21
Melting Point: 268.99
pKa Acid: -74672.16
pKa Basic: -581.97

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.8389