ANPDB

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17-O-[N-(2-Chloroethyl)carbamoyl]latrunculin A

Canonical Smiles	ClCCNC(=O)O[C@@]1(C[C@@H]2OC(=O)/C=C(/C)\CC/C=C/C=C\[C@H](CC[C@@H](O1)C2)C)[C@@H]1CSC(=O)N1
InChI	InChI=1S/C25H35ClN2O6S/c1-17-7-5-3-4-6-8-18(2)13-22(29)32-20-14-19(10-9-17)33-25(15-20,21-16-35-24(31)28-21)34-23(30)27-12-11-26/h3-5,7,13,17,19-21H,6,8-12,14-16H2,1-2H3,(H,27,30)(H,28,31)/b4-3+,7-5-,18-13-/t17-,19-,20-,21+,25+/m1/s1
InChIKey	CHHHDCFJTWVFPK-ODVPECJOSA-N
Formula	C₂₅H₃₅ClN₂O₆S
HBA	7
HBD	2
MW	527.08
Rotatable Bonds	4
TPSA	102.96
LogP	4.83
Number Rings	3
Number Aromatic Rings	0
Heavy Atom Count	35
Formal Charge	0
Fraction CSP3	0.64
Exact Mass	526.19
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Negombata magnifica	Podospongiidae	Animalia	344322

Showing of synonyms

Sayed KA, Khanfar MA, et al. (2008). Latrunculin A and its C-17-O-carbamates inhibit prostate tumor cell invasion and HIF-1 activation in breast tumor cells. Journal of Natural Products,2008,71(3),396-402. [View] [PubMed]

Nmrshiftdb2: 60076719

No compound-protein relationship available.

SMILES: O=C1NC(CS1)C(CC23)OC(C2)CCCC=CC=CCCC=CC(=O)O3

Level: 1

Mol. Weight: 527.08 g/mol

SMILES: C1COC(CC12)CCCC=CC=CCCC=CC(=O)O2

Level: 0

Mol. Weight: 527.08 g/mol

SMILES: O=C1NCCS1

Level: 0

Mol. Weight: 527.08 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7673
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7673