Hyptadienic acid - Compound Card

Hyptadienic acid

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Hyptadienic acid

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C
InChI InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
InChIKey YFLYOZWZPSYMPX-DCLYBNOZSA-N
Formula C30H46O4
HBA 3
HBD 3
MW 470.69
Rotatable Bonds 2
TPSA 77.76
LogP 5.98
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 470.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Salvia buchananii Lamiaceae Plantae 2026467

Showing of synonyms

  • Beladjila K.A, Cotugno R, et al. (2018). Cytotoxic triterpenes from Salvia buchananii roots. Natural product research, 2018, 32(17), 2025-2030. [View] [PubMed]
Pubchem: 14605533
Nmrshiftdb2: 60060176

No compound-protein relationship available.

Structure

SMILES: C1=CCC(C12)CCC3C2CC=C4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 470.69 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-5.23
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.75
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.57

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.64
Plasma Protein Binding
85.72
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.52
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.74
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.5
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.11
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-136.93
Rat (Acute)
2.54
Rat (Chronic Oral)
2.17
Fathead Minnow
3.97
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
485.44
Hydration Free Energy
-2.83
Log(D) at pH=7.4
3.67
Log(P)
5.0
Log S
-5.98
Log(Vapor Pressure)
-9.23
Melting Point
238.87
pKa Acid
5.17
pKa Basic
8.37

No predicted protein targets found for this compound.

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