Molecule

(9R,10S,11R,12R,13R,14R,15R,16S,17S)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0⁵,²⁷]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

AlkaPlorer ID: AK003256

Synonym: None

IUPAC Name: (7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-2,4,10,12,14,16-hexahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone

Structure

SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\C)C(=O)C2=C3C(=O)C=C(NC1=O)C(=O)C3=C(O)C(C)=C2O

InChI: InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1

InChIKey: PHKOJKSYBBXXED-OCENJLCRSA-N

Reference

PubChem CID: 10100825

CAS: 53904-81-7

SuperNatural Ⅲ: SN0285484-05

NPASS: NPC4723

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Amycolatopsis mediterranei	Amycolatopsis	Pseudonocardiaceae	Pseudonocardiales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 655.7410000000003

TPSA？: 221.92

MolLogP？: 2.02692

Number of H-Donors: 8

Number of H-Acceptors: 11

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001421	C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O>>C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O	R06991
AKRT001423	C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O>>C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC(=O)[C@@H](/C=C(\C)C(=O)c3c(O)c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@H](O)[C@H]2C	R06993
AKRT001424	C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O>>C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC(O)[C@@H](/C=C(\C)C(=O)c3c(O)c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@H](O)[C@H]2C	R06992
AKRT001425	C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C=C(\C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O>>C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](CO)/C(O)=C(/C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O	RXN-20252