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10-deoxyeucommiol

Family: Plantae - Bignoniaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Iridoid

Canonical Smiles	OCC[C@H]1[C@H](O)CC(=C1CO)C
InChI	InChI=1S/C9H16O3/c1-6-4-9(12)7(2-3-10)8(6)5-11/h7,9-12H,2-5H2,1H3/t7-,9-/m1/s1
InChIKey	WUSPNVLGDGOZEV-VXNVDRBHSA-N
Formula	C₉H₁₆O₃
HBA	3
HBD	3
MW	172.22
Rotatable Bonds	3
TPSA	60.69
LogP	0.06
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	12
Formal Charge	0
Fraction CSP3	0.78
Exact Mass	172.11
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Kigelia pinnata	Bignoniaceae	Plantae	70070

Showing of synonyms

Gouda YG, Abdel-baky AM, et al. (2003). Iridoids from Kigelia pinnata DC. Fruits. Phytochemistry,2003,63(8),887-892. [View] [PubMed]

Pubchem: 10975947

Cas: 79307-47-4

Chembl: CHEMBL4592629

Bindingdb: 50530828

No compound-protein relationship available.

SMILES: C1=CCCC1

Level: 0

Mol. Weight: 172.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -5.04
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -3.490
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.73

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.250
Plasma Protein Binding: 22.03
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: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 5.360
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.020
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.920
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 2.940
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: -0.790
Rat (Acute): 1.460
Rat (Chronic Oral): 2.200
Fathead Minnow: 2.650
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: 320.390
Hydration Free Energy: -13.460
Log(D) at pH=7.4: -0.970
Log(P): -0.3
Log S: -0.39
Log(Vapor Pressure): -5.44
Melting Point: 72.86
pKa Acid: 10.26
pKa Basic: 6.09

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	0.9031
Serpin domain-containing protein	H0ZQY2	H0ZQY2_TAEGU	Taeniopygia guttata	3	0.9031
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8583
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.8583
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8274
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8274
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	3	0.7876
Quorum-sensing transcriptional activator	Q8XBD0	Q8XBD0_ECO57	Escherichia coli O157:H7	3	0.7876
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	3	0.7770
Transcriptional activator, LuxR/UhpA family of regulators	Q7NQP7	Q7NQP7_CHRVO	Chromobacterium violaceum	3	0.7770
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7677
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7677
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.7660
Trichothecene 15-O-acetyltransferase TRI3	Q9C1B7	TRI3_FUSSP	Fusarium sporotrichioides	3	0.7660
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.7538
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.7538
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7499
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	3	0.7499
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7416
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7416
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7302
Photosynthetic reaction center cytochrome c subunit	P07173	CYCR_BLAVI	Blastochloris viridis	3	0.7302
Xylose isomerase	P24300	XYLA_STRRU	Streptomyces rubiginosus	3	0.7248
Xylose isomerase	P24300	XYLA_STRRU	Streptomyces rubiginosus	3	0.7248
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7195
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7195
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7065
Adenylate cyclase type 5	P30803	ADCY5_CANLF	Canis lupus familiaris	3	0.7065

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