scutebata F

ID: ALA3577095

Chembl Id: CHEMBL3577095

Cas Number: 1207181-62-1

PubChem CID: 44604691

Max Phase: Preclinical

Molecular Formula: C30H37NO9

Molecular Weight: 555.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(CC[C@]2(C)[C@H]2[C@H](OC(=O)c4cccnc4)CC=C(C)[C@]12C)COC(=O)C3

Standard InChI:  InChI=1S/C30H37NO9/c1-17-9-10-21(39-26(35)20-8-7-13-31-15-20)23-27(4)11-12-30(14-22(34)36-16-30)40-29(27,6)25(38-19(3)33)24(28(17,23)5)37-18(2)32/h7-9,13,15,21,23-25H,10-12,14,16H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+/m1/s1

Standard InChI Key:  NVJGRPGPCIYGRC-LZUUMNQWSA-N

Alternative Forms

1. Parent:

   

   ALA3577095

   Scutebata F

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 555.62

Molecular Weight (Monoisotopic): 555.2468

AlogP: 3.72

#Rotatable Bonds: 4

Polar Surface Area: 127.32

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.24

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: 1.77

References

1. Wu T, Wang Q, Jiang C, Morris-Natschke SL, Cui H, Wang Y, Yan Y, Xu J, Lee KH, Gu Q..  (2015)  Neo-clerodane diterpenoids from Scutellaria barbata with activity against Epstein-Barr virus lytic replication.,  78  (3): [PMID:25647077] [10.1021/np500988m]

2. Xue GM, Xia YZ, Wang ZM, Li LN, Luo JG, Kong LY..  (2016)  neo-Clerodane diterpenoids from Scutellaria barbata mediated inhibition of P-glycoprotein in MCF-7/ADR cells.,  121  [PMID:27240278] [10.1016/j.ejmech.2016.05.045]

Source

Source(1):

• Scientific Literature