Molecule

1962-A

AlkaPlorer ID: AK066750

Synonym: None

IUPAC Name: (3R,9S,12S,18S)-9-[(4-hydroxyphenyl)methyl]-3,18-bis(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone

Structure

SMILES: CC(C)C[C@@H]1OC(=O)[C@@H](CC(C)C)N=C(O)CN=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](C(C)C)N=C(O)CN=C1O

InChI: InChI=1S/C30H45N5O8/c1-16(2)11-22-30(42)43-23(12-17(3)4)28(40)32-15-25(38)35-26(18(5)6)29(41)34-21(27(39)31-14-24(37)33-22)13-19-7-9-20(36)10-8-19/h7-10,16-18,21-23,26,36H,11-15H2,1-6H3,(H,31,39)(H,32,40)(H,33,37)(H,34,41)(H,35,38)/t21-,22+,23-,26-/m0/s1

InChIKey: YHTLEEMONFFJCU-LNEBKTTKSA-N

Reference

Cyclic Peptides from an Endophytic Fungus Obtained from a Mangrove Leaf (<i>Kandelia candel</i>)

PubChem CID: 24178774

LOTUS: LTS0182866

SuperNatural Ⅲ: SN0450771-01

NPASS: NPC6570

{

NPAtlas: NPA017702

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Kandelia candel	Kandelia	Rhizophoraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 603.7170000000001

TPSA？: 209.48

MolLogP？: 4.496600000000003

Number of H-Donors: 6

Number of H-Acceptors: 8

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	MCF7	IC50	100.0	ug.mL-1	10.1021/np0605891