Ent-abieta-8,11,13-trien-3-one - Compound Card

Ent-abieta-8,11,13-trien-3-one

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Ent-abieta-8,11,13-trien-3-one

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles O=C1CC[C@@]2([C@@H](C1(C)C)CCc1c2ccc(c1)C(C)C)C
InChI InChI=1S/C20H28O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h6,8,12-13,17H,7,9-11H2,1-5H3/t17-,20+/m1/s1
InChIKey ANVLVIISBTWDRN-XLIONFOSSA-N
Formula C20H28O
HBA 1
HBD 0
MW 284.44
Rotatable Bonds 1
TPSA 17.07
LogP 5.02
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.65
Exact Mass 284.21
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: 14633217

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)CCC3C2CCC(=O)C3

Level: 0

Mol. Weight: 284.44 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.88
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.640
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.62

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.600
Plasma Protein Binding
91.55
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.250
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.890
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.050
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.690
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
Toxic
T. Pyriformis
2.380
Rat (Acute)
1.890
Rat (Chronic Oral)
1.820
Fathead Minnow
4.220
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
354.160
Hydration Free Energy
-4.090
Log(D) at pH=7.4
4.280
Log(P)
5.0
Log S
-5.32
Log(Vapor Pressure)
-5.35
Melting Point
76.53
pKa Acid
11.6
pKa Basic
8.18
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 0.8613
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.8276
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7846
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7809
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7729
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7326
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7304
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7278
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7242
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7123
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 2 0.7085
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7050

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