17-acetoxy-dictyodial - Compound Card

17-acetoxy-dictyodial

Select a section from the left sidebar

17-acetoxy-dictyodial

Structure
Zoomed Structure
  • Family: Plantae - Dictyotaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles O=CC1/C(=C\C/C=C(/CC[C@H]1[C@H](COC(=O)C)CCC=C(C)C)\C)/C=O
InChI InChI=1S/C22H32O4/c1-16(2)7-5-10-20(15-26-18(4)25)21-12-11-17(3)8-6-9-19(13-23)22(21)14-24/h7-9,13-14,20-22H,5-6,10-12,15H2,1-4H3/b17-8+,19-9-/t20-,21-,22?/m0/s1
InChIKey YQUKFUMDEVAPHO-LIDWTYNDSA-N
Formula C22H32O4
HBA 4
HBD 0
MW 360.49
Rotatable Bonds 8
TPSA 60.44
LogP 4.6
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.59
Exact Mass 360.23
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Dictyota ciliolata Dictyotaceae Plantae 381671

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: 162828695

No compound-protein relationship available.

Structure

SMILES: C1=CCCCCC=CC1

Level: 0

Mol. Weight: 360.49 g/mol

Antifungal

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.4
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.21

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.23
Plasma Protein Binding
48.12
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.05
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.15
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.69
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.8
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Toxic
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
0.72
Rat (Acute)
3.37
Rat (Chronic Oral)
1.66
Fathead Minnow
5.08
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
394.09
Hydration Free Energy
-6.15
Log(D) at pH=7.4
4.35
Log(P)
5.58
Log S
-4.53
Log(Vapor Pressure)
-6.3
Melting Point
61.19
pKa Acid
7.11
pKa Basic
5.27
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.8784
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.8784
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8507
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8507
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.8353
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.8353
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7762
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7762
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7540
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7540
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7528
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7528
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7354
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7354
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7348
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7348
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7058
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7058

Download SDF