1-deacetylbrachycarpon-22(23)-ene - Compound Card

1-deacetylbrachycarpon-22(23)-ene

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1-deacetylbrachycarpon-22(23)-ene

Structure
Zoomed Structure
  • Family: Capparaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Dammarane Triterpene
Canonical Smiles O=C1C=C[C@@](O1)(C)C1CC[C@@]2(C1CCC1[C@@]2(C)CCC2[C@]1(C)[C@H](O)CC(=O)OC2(C)C)C
InChI InChI=1S/C27H40O5/c1-23(2)18-10-13-25(4)19(27(18,6)20(28)15-22(30)31-23)8-7-16-17(9-12-24(16,25)3)26(5)14-11-21(29)32-26/h11,14,16-20,28H,7-10,12-13,15H2,1-6H3/t16?,17?,18?,19?,20-,24-,25-,26+,27+/m1/s1
InChIKey KTNQBXFABVDXKG-NVLVFIPFSA-N
Formula C27H40O5
HBA 5
HBD 1
MW 444.61
Rotatable Bonds 1
TPSA 72.83
LogP 4.81
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.85
Exact Mass 444.29
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cleome arabica Capparaceae Plantae 511509

Showing of synonyms

  • Ladhari A, Tufano I, et al. (2020). Influence of new effective allelochemicals on the distribution of Cleome arabica L. community in nature. Natural product research, 2020, 34(6), 773-781. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1C=CC(O1)C2CCC(C23)C4C(CC3)C5C(CC4)COC(=O)CC5

Level: 1

Mol. Weight: 344.45 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC(=O)OC4

Level: 0

Mol. Weight: 262.39 g/mol

Structure

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 84.07 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.83
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.11
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.75

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.46
Plasma Protein Binding
62.32
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
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
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.97
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.14
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.99
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.43
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-68.4
Rat (Acute)
2.98
Rat (Chronic Oral)
1.77
Fathead Minnow
4.0
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
478.14
Hydration Free Energy
-2.66
Log(D) at pH=7.4
3.51
Log(P)
3.31
Log S
-5.75
Log(Vapor Pressure)
-8.05
Melting Point
247.97
pKa Acid
8.41
pKa Basic
6.78

No predicted protein targets found for this compound.

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