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9-deoxymuzigadial

Family: Plantae - Canellaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Sesquiterpene

Canonical Smiles	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CC[C@@H](C2=C)C)C=O
InChI	InChI=1S/C15H20O2/c1-10-6-7-15(3)13(11(10)2)5-4-12(8-16)14(15)9-17/h4,8-10,13-14H,2,5-7H2,1,3H3/t10-,13-,14-,15-/m0/s1
InChIKey	VABRUGUZACORME-HJPIBITLSA-N
Formula	C₁₅H₂₀O₂
HBA	2
HBD	0
MW	232.32
Rotatable Bonds	2
TPSA	34.14
LogP	2.94
Number Rings	2
Number Aromatic Rings	0
Heavy Atom Count	17
Formal Charge	0
Fraction CSP3	0.6
Exact Mass	232.15
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Warburgia ugandensis	Canellaceae	Plantae	549619

Showing of synonyms

Opiyo SA, Manguro LOA, et al. (2011). 7alpha-Acetylugandensolide and antimicrobial properties of Warburgia ugandensis extracts and isolates against sweet potato pathogens. Phytochemistry Letters,2011,4(2),161-165. [View] [PubMed]

Pubchem: 182936

Cas: 128718-14-9

Nmrshiftdb2: 70081180

No compound-protein relationship available.

SMILES: C=C1CCCC(C12)CC=CC2

Level: 0

Mol. Weight: 232.32 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.56
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.170
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.95

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.070
Plasma Protein Binding: 43.97
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: Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 8.790
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -0.240
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.230
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 7.410
Micronucleos: Safe
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -0.080
Rat (Acute): 3.790
Rat (Chronic Oral): 1.170
Fathead Minnow: 3.930
Respiratory Disease: Safe
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 320.460
Hydration Free Energy: -5.170
Log(D) at pH=7.4: 3.100
Log(P): 3.64
Log S: -3.38
Log(Vapor Pressure): -4.48
Melting Point: 68.2
pKa Acid: 6.22
pKa Basic: 5.64

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8844
Probable NDP-rhamnosyltransferase	Q9ALM8	Q9ALM8_SACSN	Saccharopolyspora spinosa	3	0.8844
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8756
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8756
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8428
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8428
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.8414
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.8414
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.8160
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.8160
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.8040
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.8040
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7975
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7975
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7969
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7969
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7835
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7835
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7627
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	3	0.7627
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7624
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7624
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7573
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7573
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7514
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7514
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7476
Gastrotropin	Q6IMW5	Q6IMW5_DANRE	Danio rerio	2	0.7476
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	3	0.7394
Progesterone receptor	P06401	PRGR_HUMAN	Homo sapiens	3	0.7394
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7351
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7351
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7302
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7302
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7257
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.7257
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.7222
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.7222
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7213
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7213
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7110
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	2	0.7110
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7106
Mineralocorticoid receptor	P08235	MCR_HUMAN	Homo sapiens	3	0.7106
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	3	0.7073
Aromatase	P11511	CP19A_HUMAN	Homo sapiens	3	0.7073
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7068
17-beta-hydroxysteroid dehydrogenase type 1	P14061	DHB1_HUMAN	Homo sapiens	2	0.7068
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7065
Sex hormone-binding globulin	P04278	SHBG_HUMAN	Homo sapiens	3	0.7065
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7019
Cytochrome P450 monooxygenase	Q5YNS8	Q5YNS8_NOCFA	Nocardia farcinica	3	0.7019
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7009
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7009
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7002
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	2	0.7002

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