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Crinipellin H ID: ALA3938768
PubChem CID: 134148443
Max Phase: Preclinical
Molecular Formula: C19H26O3
Molecular Weight: 302.41
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C=C[C@H]1CC[C@]23C[C@@H]4[C@H](C)[C@@H](O)[C@H]5O[C@@]45[C@@]2(C)CC(=O)[C@]13C
Standard InChI: InChI=1S/C19H26O3/c1-5-11-6-7-18-8-12-10(2)14(21)15-19(12,22-15)16(18,3)9-13(20)17(11,18)4/h5,10-12,14-15,21H,1,6-9H2,2-4H3/t10-,11-,12+,14+,15+,16-,17-,18-,19-/m0/s1
Standard InChI Key: ZOKHEXLFWHFDPZ-QLFVRICGSA-N
Molfile:
RDKit 2D
24 28 0 0 0 0 0 0 0 0999 V2000
13.6976 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4453 -7.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1078 -8.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7649 -7.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5139 -7.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4328 -8.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1827 -9.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3601 -9.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8451 -9.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5014 -9.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2554 -8.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8451 -7.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2843 -9.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8451 -10.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9263 -10.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3447 -7.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8515 -9.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0351 -9.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7829 -8.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9999 -8.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3659 -8.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7829 -7.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2144 -6.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0551 -8.2766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 1 1 0
6 4 1 0
7 6 1 0
8 7 1 0
3 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 6 1 0
11 12 1 0
6 12 1 6
10 13 1 6
9 14 1 1
7 15 1 6
4 16 1 1
3 17 1 1
18 17 1 0
19 18 1 0
2 19 1 0
19 20 1 6
20 21 2 0
2 22 1 6
1 23 2 0
11 24 1 1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 302.41Molecular Weight (Monoisotopic): 302.1882AlogP: 2.72#Rotatable Bonds: 1Polar Surface Area: 49.83Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.85CX Basic pKa: ┄CX LogP: 2.56CX LogD: 2.56Aromatic Rings: ┄Heavy Atoms: 22QED Weighted: 0.60Np Likeness Score: 2.79
References 1. Rohr M, Oleinikov K, Jung M, Sandjo LP, Opatz T, Erkel G.. (2017) Anti-inflammatory tetraquinane diterpenoids from a Crinipellis species., 25 (2): [PMID:27887964 ] [10.1016/j.bmc.2016.11.016 ] 2. Zhou, Haibin and 18 more authors. 2019-12-26 Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein. [PMID:31747516 ]