Neoclerodan-5,10-en-19,6beta,20,12-diolide - Compound Card

Neoclerodan-5,10-en-19,6beta,20,12-diolide

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Neoclerodan-5,10-en-19,6beta,20,12-diolide

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles C[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@]13[C@H]2C[C@H]2[C@@H](C1)[C@]2(C3)C)C
InChI InChI=1S/C21H32O2/c1-12-5-7-18(2)15(20(12,4)17(22)23)6-8-21-10-14-13(9-16(18)21)19(14,3)11-21/h12-16H,5-11H2,1-4H3,(H,22,23)/t12-,13+,14-,15-,16+,18+,19+,20+,21+/m1/s1
InChIKey CTLWQCZIDQRFSU-QVHPOUOSSA-N
Formula C21H32O2
HBA 1
HBD 1
MW 316.49
Rotatable Bonds 1
TPSA 37.3
LogP 4.98
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 316.24
Number of Lipinski Rule Violations 0
# 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]

No compound-protein relationship available.

Structure

SMILES: C1C2C(C3)C2CC(C134)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 316.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.63
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.65
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.91

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.51
Plasma Protein Binding
93.93
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
2.88
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.39
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.04
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
2.59
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
-2.32
Rat (Acute)
2.38
Rat (Chronic Oral)
1.24
Fathead Minnow
3.58
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
374.64
Hydration Free Energy
-2.93
Log(D) at pH=7.4
3.68
Log(P)
5.37
Log S
-5.69
Log(Vapor Pressure)
-7.5
Melting Point
226.62
pKa Acid
4.21
pKa Basic
8.06

No predicted protein targets found for this compound.

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