Dendronephthol B - Compound Card

Dendronephthol B

Select a section from the left sidebar

Dendronephthol B

Structure
Zoomed Structure
  • Family: Animalia - Nephtheidae
  • Kingdom: Animalia
  • Class: Terpenoid
    • Subclass: Ylangene-Type Sesquiterpenoid
Canonical Smiles C[C@@H]1CC[C@@]2(C3([C@@H]1[C@]2(O)[C@@H](CC3)C(O)(C)C)C)O
InChI InChI=1S/C15H26O3/c1-9-5-8-14(17)13(4)7-6-10(12(2,3)16)15(14,18)11(9)13/h9-11,16-18H,5-8H2,1-4H3/t9-,10+,11-,13?,14+,15-/m1/s1
InChIKey JTTQYAGQVRHCNH-BNDUXJROSA-N
Formula C15H26O3
HBA 3
HBD 3
MW 254.37
Rotatable Bonds 1
TPSA 60.69
LogP 1.7
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 254.19
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Dendronephthya species Nephtheidae Animalia 51109

Showing of synonyms

  • Elkhayat ES, Ibrahim SRM, et al. (2014). Dendronephthols A–C, new sesquiterpenoids from the Red Sea soft coral Dendronephthya sp.. Tetrahedron,2014,70(24),3822-3825. [View]
Pubchem: 101876352

No compound-protein relationship available.

Structure

SMILES: C1CCC(C2C13)C3CCC2

Level: 0

Mol. Weight: 254.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.7
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.29
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.04

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.41
Plasma Protein Binding
50.39
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
9.58
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.93
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.03
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.55
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
-1.04
Rat (Acute)
2.18
Rat (Chronic Oral)
1.45
Fathead Minnow
3.4
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
321.53
Hydration Free Energy
-7.5
Log(D) at pH=7.4
1.36
Log(P)
2.21
Log S
-2.13
Log(Vapor Pressure)
-6.06
Melting Point
153.63
pKa Acid
9.08
pKa Basic
9.05
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8057
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8057
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8052
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8052
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7766
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7766
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7661
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7661
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7513
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7513
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7408
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7408
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7392
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7392

Download SDF