Guaianediol - Compound Card

Guaianediol

Select a section from the left sidebar

Guaianediol

Structure
Zoomed Structure
  • Family: Animalia - Alcyoniidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles CC(C1=C[C@@H]2[C@@H]([C@@](CC1)(C)O)CC[C@@]2(C)O)C
InChI InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m0/s1
InChIKey IWQURBSTAIRNAE-LJISPDSOSA-N
Formula C15H26O2
HBA 2
HBD 2
MW 238.37
Rotatable Bonds 1
TPSA 40.46
LogP 2.89
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 238.19
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sinularia gardineri Alcyoniidae Animalia 668426

Showing of synonyms

  • Khalid A. El Sayed and Mark T. Hamann (1996). A new norcembranoid dimer from the Red Sea soft coral Sinularia gardineri. Journal of Natural Products,1996,59(7),687-689. [View] [PubMed]
Pubchem: 10243299
Chebi: 69844
Nmrshiftdb2: 70128313
Metabolights: MTBLC69844

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCCC=C2

Level: 0

Mol. Weight: 238.37 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-4.66
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.09
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.53
Plasma Protein Binding
45.62
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.57
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.8
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.58
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.18
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
-0.18
Rat (Acute)
1.82
Rat (Chronic Oral)
1.53
Fathead Minnow
3.61
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
309.09
Hydration Free Energy
-5.81
Log(D) at pH=7.4
2.05
Log(P)
3.39
Log S
-2.86
Log(Vapor Pressure)
-4.05
Melting Point
127.15
pKa Acid
11.29
pKa Basic
8.61
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8854
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8854
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8775
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8775
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7729
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7729
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7278
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7278

Download SDF