Pimarane - Compound Card

Pimarane

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Pimarane

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles CC[C@]1(C)CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1
InChIKey GZHFBZCDMVGRTI-HROONELDSA-N
Formula C20H36
HBA 0
HBD 0
MW 276.51
Rotatable Bonds 1
TPSA 0.0
LogP 6.45
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 276.28
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Croton macrostachyus Euphorbiaceae Plantae 1704622

Showing of synonyms

  • Yibralign Z, Fiseha A. (2007). Phytochemical investigation on the stem bark of Croton macrostachyus (Bisana). M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]
Pubchem: 9548698
Chebi: 36547
CPRiL: 171721
Structure

SMILES: C1CCCC(C1C23)CCC2CCCC3

Level: 0

Mol. Weight: 276.51 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.66
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
-3.14

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.39
Plasma Protein Binding
66.25
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
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.97
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.08
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.08
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.37
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
0.74
Rat (Acute)
1.6
Rat (Chronic Oral)
1.48
Fathead Minnow
3.96
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
307.29
Hydration Free Energy
2.32
Log(D) at pH=7.4
6.0
Log(P)
7.25
Log S
-6.32
Log(Vapor Pressure)
-3.56
Melting Point
94.33
pKa Acid
13.82
pKa Basic
9.47
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7977
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7977
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7836
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7836
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7584
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7584
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7351
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7351
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7254
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7254
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7108
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7108
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7082
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7082

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