Crotonolin A - Compound Card

Crotonolin A

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Crotonolin A

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles COC(=O)[C@]12CC[C@H]([C@@]3(C2=CC(=O)C=C1C(=O)OC)C[C@H](OC3=O)C1=CCOC1=O)C
InChI InChI=1S/C22H22O9/c1-11-4-6-21(19(26)29-3)14(18(25)28-2)8-12(23)9-16(21)22(11)10-15(31-20(22)27)13-5-7-30-17(13)24/h5,8-9,11,15H,4,6-7,10H2,1-3H3/t11-,15+,21-,22-/m1/s1
InChIKey UAXMHQXLBUQBKR-HTZLEHNLSA-N
Formula C22H22O9
HBA 9
HBD 0
MW 430.41
Rotatable Bonds 3
TPSA 122.27
LogP 0.97
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 31
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 430.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Croton oligandrus Euphorbiaceae Plantae 3170015

Showing of synonyms

  • Guetchueng ST, Nahar L, et al. (2018). Ent-Clerodane Diterpenes from the Bark of Croton oligandrus Pierre ex Hutch. and Assessment of Their Cytotoxicity against Human Cancer Cell Lines. Molecules. 2018, 23(2), 410. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1OCC=C1C(C2)OC(=O)C23C=4C(CCC3)C=CC(=O)C4

Level: 1

Mol. Weight: 430.41 g/mol

Structure

SMILES: C1COC(=O)C12C=3C(CCC2)C=CC(=O)C3

Level: 0

Mol. Weight: 430.41 g/mol

Structure

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 430.41 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.12
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.980
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.95

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.580
Plasma Protein Binding
53.29
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
6.990
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.790
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.820
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.480
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-59.980
Rat (Acute)
3.310
Rat (Chronic Oral)
2.760
Fathead Minnow
4.320
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
466.720
Hydration Free Energy
-3.160
Log(D) at pH=7.4
1.840
Log(P)
1.13
Log S
-4.92
Log(Vapor Pressure)
-8.14
Melting Point
248.87
pKa Acid
6.5
pKa Basic
3.86

No predicted protein targets found for this compound.

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