Ent-abieta-7,13-dien-3-one - Compound Card

Ent-abieta-7,13-dien-3-one

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Ent-abieta-7,13-dien-3-one

Structure
Zoomed Structure
  • Family: Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles CC(C1=CC2=CC[C@H]3[C@@]([C@@H]2CC1)(C)CCC(=O)C3(C)C)C
InChI InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m1/s1
InChIKey BOPYLVIBVAFZAH-HLIPFELVSA-N
Formula C20H30O
HBA 1
HBD 0
MW 286.46
Rotatable Bonds 1
TPSA 17.07
LogP 5.32
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.75
Exact Mass 286.23
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Croton mubango Euphorbiaceae Plantae 3170014

Showing of synonyms

  • Isyaka SM, Langat MK, et al. (2020). Ent-abietane and ent-pimarane diterpenoids from Croton mubango (Euphorbiaceae).. Phytochemistry,2020, 170, 112217. [View] [PubMed]
Pubchem: 101593154
Nmrshiftdb2: 60056571

No compound-protein relationship available.

Structure

SMILES: C1=CCCC(C1=2)C3C(CC2)CC(=O)CC3

Level: 0

Mol. Weight: 202.3 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.63
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.47
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.3

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.29
Plasma Protein Binding
70.11
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.51
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.67
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
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
5.14
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
1.33
Rat (Acute)
1.52
Rat (Chronic Oral)
1.46
Fathead Minnow
3.97
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
352.54
Hydration Free Energy
-2.74
Log(D) at pH=7.4
4.15
Log(P)
5.42
Log S
-5.36
Log(Vapor Pressure)
-4.44
Melting Point
96.45
pKa Acid
11.02
pKa Basic
5.21
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8942
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7811
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7432
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7298
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7209
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7195
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7083
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7074
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7071
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7041
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7025

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