Dammarane triterpene1 - Compound Card

Dammarane triterpene1

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Dammarane triterpene1

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Dammarane Triterpenoid
Canonical Smiles C[C@@]1(OC[C@H](C1)C(O)(C)C)[C@H]1CC[C@@]2([C@@H]1CCC1[C@@]2(C)CCC2[C@@]31CC[C@](OC3)(C2(C)C)O)C
InChI InChI=1S/C30H50O4/c1-24(2)22-11-13-27(6)23(29(22)14-15-30(24,32)34-18-29)9-8-20-21(10-12-26(20,27)5)28(7)16-19(17-33-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21-,22?,23?,26+,27+,28-,29+,30-/m0/s1
InChIKey VJUPPSYNYRUTOP-SVOVKRPESA-N
Formula C30H50O4
HBA 4
HBD 2
MW 474.73
Rotatable Bonds 2
TPSA 58.92
LogP 5.94
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 474.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cleome africana Capparaceae Plantae 860685
2 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]
  • Tsichritzis F, Abdel-Mogib M, et al. (1993). Dammarane triterpenes from Cleome africana.. Phytochemistry,1993,33(2),423-425. [View]
Pubchem: 162829208

No compound-protein relationship available.

Structure

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

Level: 1

Mol. Weight: 474.73 g/mol

Structure

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

Level: 0

Mol. Weight: 474.73 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 474.73 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-4.85
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
-2.06

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.22
Plasma Protein Binding
77.92
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
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
11.25
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.26
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.02
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.1
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
-220.63
Rat (Acute)
2.53
Rat (Chronic Oral)
1.55
Fathead Minnow
3.78
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
426.97
Hydration Free Energy
-2.76
Log(D) at pH=7.4
5.43
Log(P)
5.19
Log S
-6.86
Log(Vapor Pressure)
-9.06
Melting Point
264.0
pKa Acid
10.15
pKa Basic
8.16
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 0.7787
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7787
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 3 0.7020
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 3 0.7020

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