Dammarane triterpene17 - Compound Card

Dammarane triterpene17

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Dammarane triterpene17

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Dammarane Triterpenoid
Canonical Smiles CC([C@@H]1CC[C@@](O1)(C)[C@@]1(O)CC[C@@]2(C1CCC1[C@@]2(C)CCC2[C@@]31CC[C@](OC3)(C2(C)C)O)C)(O)C
InChI InChI=1S/C30H50O5/c1-23(2)19-10-12-25(5)20(28(19)15-17-30(23,33)34-18-28)8-9-21-26(25,6)14-16-29(21,32)27(7)13-11-22(35-27)24(3,4)31/h19-22,31-33H,8-18H2,1-7H3/t19?,20?,21?,22-,25+,26+,27-,28+,29+,30-/m0/s1
InChIKey BTVMLQYJJPMVTG-WFVGIRHMSA-N
Formula C30H50O5
HBA 5
HBD 3
MW 490.73
Rotatable Bonds 2
TPSA 79.15
LogP 5.19
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 490.37
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: 162900502

No compound-protein relationship available.

Structure

SMILES: O1CCCC1C(CC2)C(CC3)C2C(C3C456)CCC4CC(CC5)OC6

Level: 1

Mol. Weight: 490.73 g/mol

Structure

SMILES: C1CCC(CC2)C1C(C2C345)CCC3CC(CC4)OC5

Level: 0

Mol. Weight: 490.73 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 490.73 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.77
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.95

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.8
Plasma Protein Binding
75.74
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-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
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
9.46
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.05
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.34
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.29
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-308.82
Rat (Acute)
3.38
Rat (Chronic Oral)
1.77
Fathead Minnow
3.73
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
423.89
Hydration Free Energy
-3.03
Log(D) at pH=7.4
4.54
Log(P)
4.69
Log S
-5.79
Log(Vapor Pressure)
-9.01
Melting Point
257.84
pKa Acid
8.52
pKa Basic
7.82

No predicted protein targets found for this compound.

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