6beta-hydroxy-ent-abieta-8,11,13-triene - Compound Card

6beta-hydroxy-ent-abieta-8,11,13-triene

Select a section from the left sidebar

6beta-hydroxy-ent-abieta-8,11,13-triene

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles O[C@@H]1Cc2cc(ccc2[C@]2([C@H]1C(C)(C)CCC2)C)C(C)C
InChI InChI=1S/C20H30O/c1-13(2)14-7-8-16-15(11-14)12-17(21)18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,17-18,21H,6,9-10,12H2,1-5H3/t17-,18-,20+/m1/s1
InChIKey DIUCEMXUUJQONQ-GGPKGHCWSA-N
Formula C20H30O
HBA 1
HBD 1
MW 286.46
Rotatable Bonds 1
TPSA 20.23
LogP 4.81
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 286.23
Number of Lipinski Rule Violations 0
# 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: 162394806

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)CCC3C2CCCC3

Level: 0

Mol. Weight: 286.46 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.44
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.98

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.96
Plasma Protein Binding
87.05
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
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.19
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.65
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.09
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.88
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
2.52
Rat (Acute)
1.89
Rat (Chronic Oral)
1.97
Fathead Minnow
3.95
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
331.95
Hydration Free Energy
-4.01
Log(D) at pH=7.4
4.69
Log(P)
5.77
Log S
-5.1
Log(Vapor Pressure)
-5.4
Melting Point
108.05
pKa Acid
12.77
pKa Basic
6.72
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8796
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7894
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7863
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.7724
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7459
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7409
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7231
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7133
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7016

Download SDF