Ent-4(15)-eudesmene-1b,6a-diol - Compound Card

Ent-4(15)-eudesmene-1b,6a-diol

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Ent-4(15)-eudesmene-1b,6a-diol

Family: Plantae - Meliaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Labdane Diterpenoid

Canonical Smiles	C=C1CC[C@@H]([C@@]2(C1[C@H](O)[C@H](CC2)C(C)C)C)O
InChI	InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13?,14-,15-/m1/s1
InChIKey	WKKJGHCXVKEJNU-JSPOSNOBSA-N
Formula	C₁₅H₂₆O₂
HBA	2
HBD	2
MW	238.37
Rotatable Bonds	1
TPSA	40.46
LogP	2.75
Number Rings	2
Number Aromatic Rings	0
Heavy Atom Count	17
Formal Charge	0
Fraction CSP3	0.87
Exact Mass	238.19
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Turraeanthus africanus	Meliaceae	Plantae	1672009

Showing of synonyms

Chenda LBN, Kouam SF, et al. (2014). Isolation and characterization of six labdane diterpenes and one pregnane steroid of Turraeanthus africanus.. Phytochemistry,2014, 103, 137-144. [View] [PubMed]

No compound-protein relationship available.

SMILES: C=C1CCCC(C12)CCCC2

Level: 0

Mol. Weight: 238.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.75
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.11
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.74

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.54
Plasma Protein Binding: 43.8
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: Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 14.6
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 305.35
Hydration Free Energy: -5.78
Log(D) at pH=7.4: 2.12
Log(P): 3.61
Log S: -2.77
Log(Vapor Pressure): -4.62
Melting Point: 117.68
pKa Acid: 11.28
pKa Basic: 8.52

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.9241
Sulfotransferase 2A1	Q06520	ST2A1_HUMAN	Homo sapiens	3	0.9210
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.8893
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	3	0.8858
Prolyl tripeptidyl peptidase	Q7MUW6	PTP_PORGI	Porphyromonas gingivalis	3	0.8846
Sulfotransferase 2B1	O00204	ST2B1_HUMAN	Homo sapiens	3	0.8742
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.8360
Soluble cytochrome b562	P0ABE7	C562_ECOLX	Escherichia coli	3	0.8329
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7950
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7927
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7889
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7410
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7372
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	2	0.7203
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7169
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7155
Phospholipase A2, major isoenzyme	P00592	PA21B_PIG	Sus scrofa	3	0.7053
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	2	0.7008