Sinumaximol G - Compound Card

Sinumaximol G

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Sinumaximol G

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles C/C/1=C\[C@@H]2OC(=O)C(=C2CC[C@@](/C=C/C[C@@]([C@H](CC1)O)(C)O)(C)O)C
InChI InChI=1S/C20H30O5/c1-13-6-7-17(21)20(4,24)10-5-9-19(3,23)11-8-15-14(2)18(22)25-16(15)12-13/h5,9,12,16-17,21,23-24H,6-8,10-11H2,1-4H3/b9-5+,13-12+/t16-,17-,19-,20+/m0/s1
InChIKey HWHKBVPFJUPSOY-YQZSFSJRSA-N
Formula C20H30O5
HBA 5
HBD 3
MW 350.46
Rotatable Bonds 0
TPSA 86.99
LogP 2.56
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.65
Exact Mass 350.21
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sarcophyton roseum Alcyoniidae Animalia 339019

Showing of synonyms

  • Ahmed M.M.A, Albadry M.A, et al. (2022). Sarcoroseolides A-D, four undescribed cembranoids from the Red Sea soft coral Sarcophyton roseum. Nat Prod Res, 2022, 36(7), 1842-1850.. [View] [PubMed]
Pubchem: 71530187

No compound-protein relationship available.

Structure

SMILES: C1C(=O)OC(C=12)C=CCCCCCC=CCCC2

Level: 0

Mol. Weight: 350.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.49
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.55
Plasma Protein Binding
46.93
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
3.0
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.68
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.06
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.47
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-4.2
Rat (Acute)
2.66
Rat (Chronic Oral)
2.0
Fathead Minnow
4.13
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
399.09
Hydration Free Energy
-9.96
Log(D) at pH=7.4
1.9
Log(P)
1.85
Log S
-2.59
Log(Vapor Pressure)
-7.23
Melting Point
177.26
pKa Acid
8.53
pKa Basic
5.34
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8973
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8683
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.7992
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7761
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7617
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7488
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7481
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7480
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7262
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7187
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7074
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.7067
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.7058
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7042
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.7034

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