7-epi-clusianone - Compound Card

7-epi-clusianone

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7-epi-clusianone

Family: Plantae - Dracaenaceae
Kingdom: Plantae
Class: Benzophenone
- Subclass: Prenylated Benzophenone

Canonical Smiles	CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@@H](OC[C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(O2)OCC(=C)CC1O)C
InChI	InChI=1S/C45H68O18/c1-18-11-30(50)45(57-15-18)19(2)32-29(63-45)14-26-24-8-7-22-12-23(47)13-31(44(22,6)25(24)9-10-43(26,32)5)60-42-39(62-41-36(54)34(52)37(20(3)58-41)59-21(4)46)38(28(49)17-56-42)61-40-35(53)33(51)27(48)16-55-40/h7,19-20,23-42,47-54H,1,8-17H2,2-6H3/t19-,20-,23+,24+,25-,26-,27+,28-,29-,30?,31+,32-,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,43-,44-,45-/m0/s1
InChIKey	IFRBWMPNJRIBIZ-YBVPORMMSA-N
Formula	C₄₅H₆₈O₁₈
HBA	18
HBD	8
MW	897.02
Rotatable Bonds	7
TPSA	261.98
LogP	-0.08
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	63
Formal Charge	0
Fraction CSP3	0.89
Exact Mass	896.44
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Garcinia preussii	Clusiaceae	Plantae	58227
2	Sansevieria trifasciata	Dracaenaceae	Plantae	39534

Showing of synonyms

Biloa Messi B, Ho R, et al. (2014). Isolation and biological activity of compounds from Garcinia preussii.. Pharmaceutical biology,2014, 52(6), 706-711. [View] [PubMed]
Teponno RB, Tanaka C, et al. (2016). Trifasciatosides A-J, Steroidal Saponins from Sansevieria trifasciata.. Chemical & pharmaceutical bulletin,2016, 64(9), 1347-1355. [View] [PubMed]

Pubchem: 132580512

CPRiL: 68976

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7OCCC(OC8CCCCO8)C7OC9CCCCO9

Level: 3

Mol. Weight: 897.02 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCCC7)C7OC8CCCCO8

Level: 2

Mol. Weight: 897.02 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC(OCC7)CC7OC8CCCCO8

Level: 2

Mol. Weight: 897.02 g/mol

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 897.02 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6OC7CCCCO7

Level: 1

Mol. Weight: 897.02 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 897.02 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 897.02 g/mol

SMILES: O1CC(=C)CCC12CC3C4C(CC3O2)C5C(CC4)C6C(=CC5)CCCC6

Level: 0

Mol. Weight: 897.02 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 897.02 g/mol

Antibacterial

Cancer cell growth inhibitory

Absorption

Caco-2 (logPapp): -6.2
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 1610.9
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 211299.04

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.69
Plasma Protein Binding: 84.49
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: 2.03
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 43129418.17
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -7.34
Log(P): 1.29
Log S: -3.07
Log(Vapor Pressure): -1420066.46
Melting Point: 245.38
pKa Acid: -10268.51
pKa Basic: -59.57

No predicted protein targets found for this compound.