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Kaurane

Family: Plantae - Euphorbiaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Diterpenoid

Canonical Smiles	C[C@@H]1C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@@H](CC2)C(C)(C)CCC1)C
InChI	InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1
InChIKey	IVZWRQBQDVHDNG-XWIHJEQYSA-N
Formula	C₂₀H₃₄
HBA	0
HBD	0
MW	274.49
Rotatable Bonds	0
TPSA	0.0
LogP	6.06
Number Rings	4
Number Aromatic Rings	0
Heavy Atom Count	20
Formal Charge	0
Fraction CSP3	1.0
Exact Mass	274.27
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Croton macrostachyus	Euphorbiaceae	Plantae	1704622

Showing of synonyms

Yibralign Z, Fiseha A. (2007). Phytochemical investigation on the stem bark of Croton macrostachyus (Bisana). M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]

Pubchem: 9548699

Chebi: 36539

CPRiL: 55067

SMILES: C1CC(C2)CCC(C123)C4C(CC3)CCCC4

Level: 0

Mol. Weight: 274.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.67
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.42
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.97

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 1.58
Plasma Protein Binding: 63.95
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Substrate
CYP 2C19 Inhibitor: Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: 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: 11.55
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 1.63
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.16
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 5.14
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: 0.92
Rat (Acute): 1.66
Rat (Chronic Oral): 1.49
Fathead Minnow: 3.96
Respiratory Disease: Toxic
Skin Sensitisation: Toxic
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 307.72
Hydration Free Energy: 1.65
Log(D) at pH=7.4: 5.75
Log(P): 6.67
Log S: -6.24
Log(Vapor Pressure): -4.07
Melting Point: 101.26
pKa Acid: 13.8
pKa Basic: 8.85

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.8206
Retinol-binding protein 1	P02696	RET1_RAT	Rattus norvegicus	3	0.8206
Beta-elicitin cryptogein	P15570	ELIB_PHYCR	Phytophthora cryptogea	3	0.8165
Beta-elicitin cryptogein	P15570	ELIB_PHYCR	Phytophthora cryptogea	3	0.8165
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7637
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7637
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7580
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7580
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7428
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7428
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7256
Vitamin D3 receptor	P13053	VDR_RAT	Rattus norvegicus	3	0.7256
Retinol-binding protein 2	P50120	RET2_HUMAN	Homo sapiens	3	0.7142
Retinol-binding protein 2	P50120	RET2_HUMAN	Homo sapiens	3	0.7142
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.7099
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.7099
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7057
Beta-1 adrenergic receptor	P07700	ADRB1_MELGA	Meleagris gallopavo	3	0.7057
Retinol-binding protein 4	P02753	RET4_HUMAN	Homo sapiens	3	0.7051
Retinol-binding protein 4	P02753	RET4_HUMAN	Homo sapiens	3	0.7051
Vitamin D3 receptor A	Q9PTN2	VDRA_DANRE	Danio rerio	3	0.7016
Vitamin D3 receptor A	Q9PTN2	VDRA_DANRE	Danio rerio	3	0.7016
Retinol-binding protein 1	P09455	RET1_HUMAN	Homo sapiens	3	0.7012
Retinol-binding protein 1	P09455	RET1_HUMAN	Homo sapiens	3	0.7012

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