Cleocarpone - Compound Card

Cleocarpone

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Cleocarpone

Family: Plantae - Capparaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Dammarane Triterpenoid

Canonical Smiles	O=C1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2[C@@]1(C)CC[C@]12O[C@@]2(O[C@@]1(C)CC2)C(O)(C)C)C)C
InChI	InChI=1S/C30H48O4/c1-23(2)19-11-14-26(6)20(25(19,5)13-12-22(23)31)9-10-21-27(26,7)15-17-29(21)28(8)16-18-30(33-28,34-29)24(3,4)32/h19-21,32H,9-18H2,1-8H3/t19?,20?,21?,25-,26+,27+,28-,29+,30+/m0/s1
InChIKey	IBZXYCCFRDUMQQ-JDACTNKKSA-N
Formula	C₃₀H₄₈O₄
HBA	4
HBD	1
MW	472.71
Rotatable Bonds	1
TPSA	55.76
LogP	6.43
Number Rings	6
Number Aromatic Rings	0
Heavy Atom Count	34
Formal Charge	0
Fraction CSP3	0.97
Exact Mass	472.36
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Cleome africana	Capparaceae	Plantae	860685

Showing of synonyms

Nagaya H, Tobita Y, et al. (1997). Cytotoxic triterpenes from Cleome africana.. Phytochemistry,1997,44(6),1115-1119. [View] [PubMed]

Pubchem: 162980036

No compound-protein relationship available.

SMILES: O1C(O2)CCC2C13C4C(CC3)C5C(CC4)C6C(CC5)CC(=O)CC6

Level: 0

Mol. Weight: 472.71 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp): -4.71
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.540
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.5

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.360
Plasma Protein Binding: 81.74
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: 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: 13.890
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 457.390
Hydration Free Energy: -2.910
Log(D) at pH=7.4: 5.650
Log(P): 5.77
Log S: -6.61
Log(Vapor Pressure): -8.24
Melting Point: 236.9
pKa Acid: 11.02
pKa Basic: 7.14

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.8831
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.8831
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8336
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8336
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7758
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7758
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7281
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7281
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7129
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7129
Beta-elicitin cryptogein	P15570	ELIB_PHYCR	Phytophthora cryptogea	4	0.7075
Beta-elicitin cryptogein	P15570	ELIB_PHYCR	Phytophthora cryptogea	4	0.7075