NPASS Natural Product

Natural Product: NPC113224

Natural Product ID:	NPC113224
Common Name:	Leucettamol A
IUPAC Name:	(2R,3S,5Z,8Z,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
Synonyms:
Molecular Formula:	C30H52N2O2
Standard InCHIKey:	CXFKWMQQNSTRAS-WGELTRNKSA-N
Standard InCHI:	InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6-,11-9-,14-12-,17-15-,23-21-/t27-,28-,29+,30+/m1/s1
Canonical SMILES:	O[C@H]([C@H](N)C)CCCCCC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CC[C@@H]([C@H](N)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33306	leucetta aff. microrhaphis	Species	Leucettidae	Eukaryota				PMID[19006668]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2801	Individual Protein	Ubiquitin-conjugating enzyme E2 N	Homo sapiens	IC50	=	50	ug/ml	24948566
NPT2	Others	Unspecified		IC50	=	106000	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC113224 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	33
0.1-0.2	243
0.2-0.3	13192
0.3-0.4	11260
0.4-0.5	5043
0.5-0.6	982
0.6-0.7	104
0.7-0.8	23
0.8-0.85	6
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9032	High Similarity	NPC47333
0.8689	High Similarity	NPC168308
0.8689	High Similarity	NPC302569
0.831	Intermediate Similarity	NPC140327
0.831	Intermediate Similarity	NPC3094
0.831	Intermediate Similarity	NPC51055
0.831	Intermediate Similarity	NPC62293
0.831	Intermediate Similarity	NPC212008
0.8308	Intermediate Similarity	NPC55068
0.7973	Intermediate Similarity	NPC475363
0.7973	Intermediate Similarity	NPC473972
0.7973	Intermediate Similarity	NPC473971
0.7869	Intermediate Similarity	NPC474322
0.7763	Intermediate Similarity	NPC207657
0.7763	Intermediate Similarity	NPC79367
0.7581	Intermediate Similarity	NPC123814
0.75	Intermediate Similarity	NPC324638
0.7361	Intermediate Similarity	NPC103712
0.7361	Intermediate Similarity	NPC291196
0.7333	Intermediate Similarity	NPC264417
0.7333	Intermediate Similarity	NPC217095
0.7313	Intermediate Similarity	NPC329003
0.7313	Intermediate Similarity	NPC326524
0.7313	Intermediate Similarity	NPC325550
0.7297	Intermediate Similarity	NPC26932
0.7213	Intermediate Similarity	NPC96966
0.7213	Intermediate Similarity	NPC29222
0.7213	Intermediate Similarity	NPC121062
0.72	Intermediate Similarity	NPC473588
0.72	Intermediate Similarity	NPC78562
0.7164	Intermediate Similarity	NPC321030
0.7121	Intermediate Similarity	NPC8979
0.6974	Remote Similarity	NPC288086
0.6885	Remote Similarity	NPC76976
0.6812	Remote Similarity	NPC319131
0.6769	Remote Similarity	NPC49494
0.6769	Remote Similarity	NPC188341
0.6761	Remote Similarity	NPC477106
0.6757	Remote Similarity	NPC23721
0.6757	Remote Similarity	NPC474812
0.6747	Remote Similarity	NPC477199
0.6716	Remote Similarity	NPC242930
0.6707	Remote Similarity	NPC474312
0.6667	Remote Similarity	NPC477724
0.6667	Remote Similarity	NPC26102
0.6667	Remote Similarity	NPC187361
0.6625	Remote Similarity	NPC474833
0.662	Remote Similarity	NPC17455
0.6615	Remote Similarity	NPC261571
0.6585	Remote Similarity	NPC82799
0.6567	Remote Similarity	NPC256209
0.6567	Remote Similarity	NPC49059
0.6557	Remote Similarity	NPC252978
0.6556	Remote Similarity	NPC471635
0.6556	Remote Similarity	NPC119225
0.6556	Remote Similarity	NPC25033
0.6556	Remote Similarity	NPC470382
0.6556	Remote Similarity	NPC476261
0.6543	Remote Similarity	NPC314762
0.6538	Remote Similarity	NPC470992
0.6538	Remote Similarity	NPC470993
0.6479	Remote Similarity	NPC243532
0.6477	Remote Similarity	NPC319021
0.6471	Remote Similarity	NPC477726
0.6471	Remote Similarity	NPC477725
0.6418	Remote Similarity	NPC474496
0.6418	Remote Similarity	NPC270041
0.641	Remote Similarity	NPC305223
0.6395	Remote Similarity	NPC258824
0.6389	Remote Similarity	NPC201939
0.6389	Remote Similarity	NPC321838
0.6389	Remote Similarity	NPC29468
0.6377	Remote Similarity	NPC470969
0.6377	Remote Similarity	NPC477661
0.6377	Remote Similarity	NPC470968
0.6377	Remote Similarity	NPC470967
0.6377	Remote Similarity	NPC161838
0.6377	Remote Similarity	NPC475384
0.6377	Remote Similarity	NPC471960
0.6377	Remote Similarity	NPC470966
0.6377	Remote Similarity	NPC473847
0.6364	Remote Similarity	NPC474495
0.6364	Remote Similarity	NPC473672
0.6338	Remote Similarity	NPC122239
0.6301	Remote Similarity	NPC316674
0.6286	Remote Similarity	NPC470970
0.6267	Remote Similarity	NPC314221
0.6267	Remote Similarity	NPC60424
0.6265	Remote Similarity	NPC209232
0.625	Remote Similarity	NPC130807
0.6235	Remote Similarity	NPC228638
0.6232	Remote Similarity	NPC473910
0.6232	Remote Similarity	NPC52264
0.6232	Remote Similarity	NPC473721
0.6232	Remote Similarity	NPC473735
0.6232	Remote Similarity	NPC473896
0.6232	Remote Similarity	NPC475353
0.6232	Remote Similarity	NPC473725
0.6203	Remote Similarity	NPC314678
0.6197	Remote Similarity	NPC226848
0.6184	Remote Similarity	NPC470663
0.617	Remote Similarity	NPC132931
0.6164	Remote Similarity	NPC320305
0.6164	Remote Similarity	NPC51166
0.6164	Remote Similarity	NPC328776
0.6154	Remote Similarity	NPC97614
0.6154	Remote Similarity	NPC474674
0.6146	Remote Similarity	NPC325339
0.6146	Remote Similarity	NPC72401
0.6133	Remote Similarity	NPC477525
0.6119	Remote Similarity	NPC129263
0.6119	Remote Similarity	NPC151782
0.6105	Remote Similarity	NPC135799
0.6087	Remote Similarity	NPC473532
0.6087	Remote Similarity	NPC137538
0.6087	Remote Similarity	NPC110732
0.6067	Remote Similarity	NPC316186
0.6064	Remote Similarity	NPC474164
0.6061	Remote Similarity	NPC302310
0.6056	Remote Similarity	NPC52012
0.6053	Remote Similarity	NPC315141
0.6053	Remote Similarity	NPC129995
0.6049	Remote Similarity	NPC34672
0.6044	Remote Similarity	NPC61894
0.6044	Remote Similarity	NPC475603
0.6026	Remote Similarity	NPC474675
0.6026	Remote Similarity	NPC137620
0.6026	Remote Similarity	NPC475930
0.6026	Remote Similarity	NPC127145
0.602	Remote Similarity	NPC477001
0.602	Remote Similarity	NPC477000
0.6	Remote Similarity	NPC39290
0.6	Remote Similarity	NPC328089
0.6	Remote Similarity	NPC159369
0.6	Remote Similarity	NPC281590
0.6	Remote Similarity	NPC68343
0.5979	Remote Similarity	NPC176012
0.5974	Remote Similarity	NPC99619
0.5974	Remote Similarity	NPC26500
0.597	Remote Similarity	NPC72699
0.5949	Remote Similarity	NPC476695
0.5949	Remote Similarity	NPC476694
0.5949	Remote Similarity	NPC476696
0.5949	Remote Similarity	NPC306973
0.5946	Remote Similarity	NPC475251
0.5946	Remote Similarity	NPC475984
0.5942	Remote Similarity	NPC34577
0.5938	Remote Similarity	NPC108195
0.5921	Remote Similarity	NPC255863
0.5921	Remote Similarity	NPC136164
0.5921	Remote Similarity	NPC308844
0.5921	Remote Similarity	NPC245947
0.5918	Remote Similarity	NPC55336
0.5889	Remote Similarity	NPC34754
0.5882	Remote Similarity	NPC71053
0.5882	Remote Similarity	NPC59408
0.5876	Remote Similarity	NPC118275
0.5876	Remote Similarity	NPC316250
0.5873	Remote Similarity	NPC249801
0.5873	Remote Similarity	NPC46248
0.5867	Remote Similarity	NPC470965
0.5867	Remote Similarity	NPC471023
0.5867	Remote Similarity	NPC29697
0.5867	Remote Similarity	NPC279200
0.5844	Remote Similarity	NPC272125
0.5842	Remote Similarity	NPC159367
0.5833	Remote Similarity	NPC323436
0.5833	Remote Similarity	NPC108606
0.5833	Remote Similarity	NPC226096
0.5833	Remote Similarity	NPC303611
0.5833	Remote Similarity	NPC164514
0.5833	Remote Similarity	NPC290515
0.5821	Remote Similarity	NPC248884
0.5821	Remote Similarity	NPC98284
0.5821	Remote Similarity	NPC31194
0.5821	Remote Similarity	NPC85079
0.5821	Remote Similarity	NPC153538
0.5811	Remote Similarity	NPC327112
0.5789	Remote Similarity	NPC470320
0.5789	Remote Similarity	NPC475503
0.5789	Remote Similarity	NPC290367
0.5775	Remote Similarity	NPC227135
0.5775	Remote Similarity	NPC317899
0.5769	Remote Similarity	NPC73603
0.5769	Remote Similarity	NPC271921
0.5769	Remote Similarity	NPC330426
0.5769	Remote Similarity	NPC472253
0.5769	Remote Similarity	NPC472255
0.5769	Remote Similarity	NPC104537
0.5769	Remote Similarity	NPC22101
0.5769	Remote Similarity	NPC127091
0.5769	Remote Similarity	NPC148192
0.5765	Remote Similarity	NPC157173
0.5761	Remote Similarity	NPC209047
0.5761	Remote Similarity	NPC43074
0.5761	Remote Similarity	NPC84171
0.5761	Remote Similarity	NPC74672
0.5761	Remote Similarity	NPC242503
0.5761	Remote Similarity	NPC139782
0.5758	Remote Similarity	NPC98765

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC113224 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	51
0.1-0.2	322
0.2-0.3	4335
0.3-0.4	3366
0.4-0.5	942
0.5-0.6	138
0.6-0.7	3
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8308	Intermediate Similarity	NPD3210	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD3215	Phase 1
0.7541	Intermediate Similarity	NPD3214	Discontinued
0.75	Intermediate Similarity	NPD3212	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD3732	Approved
0.6389	Remote Similarity	NPD6949	Clinical (unspecified phase)
0.6	Remote Similarity	NPD3197	Phase 1
0.5833	Remote Similarity	NPD9611	Approved
0.5833	Remote Similarity	NPD9609	Approved
0.5833	Remote Similarity	NPD9612	Approved
0.5811	Remote Similarity	NPD4246	Clinical (unspecified phase)
0.5761	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.5638	Remote Similarity	NPD5781	Clinical (unspecified phase)
0.5634	Remote Similarity	NPD3194	Approved
0.5634	Remote Similarity	NPD3195	Phase 2
0.5634	Remote Similarity	NPD4266	Approved
0.5634	Remote Similarity	NPD3196	Approved
0.5606	Remote Similarity	NPD4265	Approved

Structure

NPC113224 OpenBabel07101718322D 34 33 0 0 1 0 0 0 0 0999 V2000 -10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 1 1 6 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 2 1 1 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 6 0 0 0 30 34 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44570361
ChEMBL	CHEMBL465243
ZINC

Physicochemical Properties

Molecular Weight:	472.40
ALogP:	-0.3294
MLogP:	4.32
XLogP:	8.895
# Rotatable Bonds:	27
Polar Surface Area:	92.5
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	34

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs