Dammarane triterpene16 - Compound Card

Dammarane triterpene16

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Dammarane triterpene16

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Dammarane Triterpenoid
Canonical Smiles CC([C@@]12CC[C@](O2)([C@@]2(O1)CC[C@@]1(C2CCC2[C@@]1(C)CCC1[C@@]32CC[C@](OC3)(C1(C)C)O)C)C)(O)C
InChI InChI=1S/C30H48O5/c1-22(2)19-10-11-24(5)20(27(19)14-16-29(22,32)33-18-27)8-9-21-25(24,6)12-15-28(21)26(7)13-17-30(34-26,35-28)23(3,4)31/h19-21,31-32H,8-18H2,1-7H3/t19?,20?,21?,24-,25-,26+,27-,28-,29+,30-/m1/s1
InChIKey AUUULKFBJYAZMX-GNKFPKENSA-N
Formula C30H48O5
HBA 5
HBD 2
MW 488.71
Rotatable Bonds 1
TPSA 68.15
LogP 5.56
Number Rings 8
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 488.35
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cleome africana Capparaceae Plantae 860685

Showing of synonyms

  • Nagaya H, Tobita Y, et al. (1997). Cytotoxic triterpenes from Cleome africana.. Phytochemistry,1997,44(6),1115-1119. [View] [PubMed]
Pubchem: 163070223

No compound-protein relationship available.

Structure

SMILES: O1C(O2)CCC2C13C4C(CC3)C5C(CC4)C67C(CC5)CC(CC6)OC7

Level: 0

Mol. Weight: 488.71 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-4.78
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.62
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.38

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.91
Plasma Protein Binding
75.17
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-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
13.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.63
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.24
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.34
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
Toxic
T. Pyriformis
-420.83
Rat (Acute)
2.42
Rat (Chronic Oral)
1.39
Fathead Minnow
3.84
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
430.97
Hydration Free Energy
-3.07
Log(D) at pH=7.4
5.31
Log(P)
4.97
Log S
-6.81
Log(Vapor Pressure)
-9.41
Melting Point
270.51
pKa Acid
10.31
pKa Basic
7.91
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.8161
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.8161
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7971
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7971

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