Excoecarin D - Compound Card

Excoecarin D

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Excoecarin D

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles OC[C@]1(C)[C@H]2CC[C@]34[C@H]([C@@]52CC[C@@]1(O)OC5)CC[C@@](C4)(C=C3)C
InChI InChI=1S/C20H30O3/c1-16-5-3-15-18(11-16,8-7-16)6-4-14-17(2,12-21)20(22)10-9-19(14,15)13-23-20/h7-8,14-15,21-22H,3-6,9-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-/m1/s1
InChIKey KRECXXWNFIDIMT-RVXCPRFISA-N
Formula C20H30O3
HBA 3
HBD 2
MW 318.46
Rotatable Bonds 1
TPSA 49.69
LogP 3.26
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 318.22
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Thecacoris batesii Euphorbiaceae Plantae 283109

Showing of synonyms

  • Ngadjui BT, Poumale HMP, et al. (2007). Ent -kaurene and ent -beyerene diterpenoids and other constituents of Thecacoris batesii. Bull. Chem. Soc. Ethiop. 2007, 21(1), 89-94. [View]
Pubchem: 162895129

No compound-protein relationship available.

Structure

SMILES: C1=CC(C2)CCC(C123)C45C(CC3)CC(CC4)OC5

Level: 0

Mol. Weight: 318.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.59
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.47
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.36

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.08
Plasma Protein Binding
62.75
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
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
18.08
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.59
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.15
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.98
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-3.15
Rat (Acute)
2.02
Rat (Chronic Oral)
1.63
Fathead Minnow
3.82
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
373.7
Hydration Free Energy
-4.79
Log(D) at pH=7.4
3.0
Log(P)
3.07
Log S
-4.39
Log(Vapor Pressure)
-7.73
Melting Point
213.43
pKa Acid
9.24
pKa Basic
7.5
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8370
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7961
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7767
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7604
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.7469
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7357
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7348
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7176
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7124
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7093

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