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Dictyol C

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

Canonical Smiles	CC(=CCC[C@H]([C@@H]1[C@H](O)C[C@]([C@H]2[C@H]([C@@H]1O)C(=CC2)C)(C)O)C)C
InChI	InChI=1S/C20H34O3/c1-12(2)7-6-8-13(3)18-16(21)11-20(5,23)15-10-9-14(4)17(15)19(18)22/h7,9,13,15-19,21-23H,6,8,10-11H2,1-5H3/t13-,15-,16-,17-,18-,19+,20+/m1/s1
InChIKey	BGMRRLCQETUGKE-ZSGYZSAGSA-N
Formula	C₂₀H₃₄O₃
HBA	3
HBD	3
MW	322.49
Rotatable Bonds	4
TPSA	60.69
LogP	3.44
Number Rings	2
Number Aromatic Rings	0
Heavy Atom Count	23
Formal Charge	0
Fraction CSP3	0.8
Exact Mass	322.25
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Dictyota species	Dictyotaceae	Plantae	2875

Showing of synonyms

Manzo E, Ciavatta ML, et al. (2009). Diterpene content of the alga Dictyota ciliolata from a Moroccan lagoon. Phytochemistry Letters,2009,2(4),211-215. [View]

Pubchem: 53324659

Cas: 62820-33-1

Zinc: ZINC000066080270

Chembl: CHEMBL1652223

CPRiL: 61607

SMILES: C1=CCC(C12)CCCCC2

Level: 0

Mol. Weight: 322.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.84
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.45
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.69

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.87
Plasma Protein Binding: 65.81
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: 7.59
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: 0.08
Biodegradation: Safe
Carcinogenesis: Toxic
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.74
Liver Injury II: Safe
hERG Blockers: Safe
Daphnia Maga: 5.08
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: -2.67
Rat (Acute): 2.49
Rat (Chronic Oral): 1.96
Fathead Minnow: 3.88
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: 382.82
Hydration Free Energy: -9.69
Log(D) at pH=7.4: 2.81
Log(P): 4.34
Log S: -3.55
Log(Vapor Pressure): -6.88
Melting Point: 128.6
pKa Acid: 9.99
pKa Basic: 7.54

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.9049
Beta-lactoglobulin	P02754	LACB_BOVIN	Bos taurus	3	0.9049
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.8739
Corticosteroid-binding globulin	P08185	CBG_HUMAN	Homo sapiens	3	0.8739
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8696
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.8696
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.8350
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.8350
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8131
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.8131
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	3	0.7883
Rhodopsin	P02699	OPSD_BOVIN	Bos taurus	3	0.7883
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7831
CmeR	Q7B8P6	Q7B8P6_CAMJU	Campylobacter jejuni	3	0.7831
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7757
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	AT2A1_RABIT	Oryctolagus cuniculus	3	0.7757
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.7720
Retinol dehydratase	Q26490	Q26490_SPOFR	Spodoptera frugiperda	3	0.7720
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.7701
Neocarzinostatin	P0A3R9	NCZS_STRCZ	Streptomyces carzinostaticus	3	0.7701
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7629
11-beta-hydroxysteroid dehydrogenase 1	P28845	DHI1_HUMAN	Homo sapiens	3	0.7629
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7551
Aldo-keto reductase family 1 member D1	P51857	AK1D1_HUMAN	Homo sapiens	3	0.7551
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7447
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7447
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7429
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7429
Lanosterol 14-alpha-demethylase	Q385E8	Q385E8_TRYB2	Trypanosoma brucei brucei	3	0.7424
Lanosterol 14-alpha-demethylase	Q385E8	Q385E8_TRYB2	Trypanosoma brucei brucei	3	0.7424
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7415
Soluble acetylcholine receptor	Q8WSF8	Q8WSF8_APLCA	Aplysia californica	3	0.7415
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7412
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7412
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	3	0.7244
Fatty acid-binding protein, liver	P80226	FABPL_CHICK	Gallus gallus	3	0.7244
Lanosterol synthase	P48449	ERG7_HUMAN	Homo sapiens	3	0.7064
Lanosterol synthase	P48449	ERG7_HUMAN	Homo sapiens	3	0.7064
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7031
Steroid Delta-isomerase	P07445	SDIS_PSEPU	Pseudomonas putida	2	0.7031
Glucocorticoid receptor	P04150	GCR_HUMAN	Homo sapiens	3	0.7027
Glucocorticoid receptor	P04150	GCR_HUMAN	Homo sapiens	3	0.7027
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7020
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7020
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7006
Ferrochelatase, mitochondrial	P22830	HEMH_HUMAN	Homo sapiens	3	0.7006

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