Sargassaceae meroditerpenoid 5a - Compound Card

Sargassaceae meroditerpenoid 5a

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Sargassaceae meroditerpenoid 5a

Structure
Zoomed Structure
  • Family: Chromista - Sargassaceae-Fucaceae
  • Kingdom: Chromista
  • Class: Terpenoid
    • Subclass: Meroditerpenoid Derivative
Canonical Smiles CC1=C(CC(O)(C)C)[C@H]([C@@]2([C@](C1)(C)CCC2)C)O
InChI InChI=1S/C16H28O2/c1-11-9-15(4)7-6-8-16(15,5)13(17)12(11)10-14(2,3)18/h13,17-18H,6-10H2,1-5H3/t13-,15-,16-/m1/s1
InChIKey KVOFXYBQWAABCZ-FVQBIDKESA-N
Formula C16H28O2
HBA 2
HBD 2
MW 252.4
Rotatable Bonds 2
TPSA 40.46
LogP 3.43
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 252.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cystoseira baccata Sargassaceae-Fucaceae Chromista 2823494

Showing of synonyms

  • Mokrini R, Mesaoud MB, et al. (2008). Meroditerpenoids and derivatives from the brown alga Cystoseira baccata and their antifouling properties. Journal of Natural Products,2008,71(11),1806-1181. [View] [PubMed]
Pubchem: 25156425
Nmrshiftdb2: 60043628

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CC=CC2

Level: 0

Mol. Weight: 252.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.14
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.92

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.41
Plasma Protein Binding
54.5
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
Substrate
CYP 2C9 Inhibitor
Non-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
14.07
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.85
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.4
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.36
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
-0.1
Rat (Acute)
2.05
Rat (Chronic Oral)
1.67
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
297.41
Hydration Free Energy
-5.09
Log(D) at pH=7.4
2.45
Log(P)
3.55
Log S
-2.9
Log(Vapor Pressure)
-4.4
Melting Point
140.92
pKa Acid
11.13
pKa Basic
7.8
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8533
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8533
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8109
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8109
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8034
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8034
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7837
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7837
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7762
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7762
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7599
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7599
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7564
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7564
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7553
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7553
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7443
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7443
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7329
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7329
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7318
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7318
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7308
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7308
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7219
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7219
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7161
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7161
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7149
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7149
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7126
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7126
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7067
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7067
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7024
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7024
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7010
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7010
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7009
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7009
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7000
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7000

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