NPASS Natural Product

Natural Product: NPC143173

Natural Product ID:	NPC143173
Common Name:	Complanadines C
IUPAC Name:
Synonyms:	Complanadines C
Molecular Formula:	C32H42N2O3
Standard InCHIKey:	WIKLMEPVJASSRU-YSXVRAOPSA-N
Standard InCHI:	InChI=1S/C32H42N2O3/c1-18-9-20-12-28(35)24-5-3-7-33-17-22(11-26(20)31(24,33)15-18)23-14-27-21-10-19(2)16-32(27)25(29(36)13-21)6-4-8-34(32)30(23)37/h14,17-21,24-27H,3-13,15-16H2,1-2H3/t18-,19-,20+,21+,24-,25-,26-,27-,31+,32+/m1/s1
Canonical SMILES:	C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@@]4(C1)[C@@H]2CC(=CN4CCC3)C1=C[C@@H]2[C@H]3C[C@H](C[C@]42N(C1=O)CCC[C@@H]4C(=O)C3)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18518	Haematomma nemetzii	Species	Haematommataceae	Eukaryota	UNPD*
NPO19696	Othonna quercifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO19076	Gaillardia pulchella	Species	Asteraceae	Eukaryota	UNPD*
NPO18023	Vitex quinata	Species	Lamiaceae	Eukaryota	UNPD*
NPO17577	Azalea ovata	NA	NA	NA	UNPD*
NPO19298	Gerbera crocea	Species	Asteraceae	Eukaryota	UNPD*
NPO18499	Podium complanatum	Species	Sphecidae	Eukaryota	UNPD*
NPO11060	Doris luteorosea	Species	Dorididae	Eukaryota	UNPD*
NPO19869	Fusicolla aquaeductuum	Species	Nectriaceae	Eukaryota	UNPD*
NPO21360	Cordia corymbosa	Species	Cordiaceae	Eukaryota	UNPD*
NPO19364	Aconitum chasmanthum	Species	Ranunculaceae	Eukaryota	UNPD*
NPO16934	Nephthea chabrolii	Species	Nephtheidae	Eukaryota	UNPD*
NPO9799	Hebeloma longicaudum	Species	Cortinariaceae	Eukaryota	UNPD*
NPO19234	Hymenopappus newberryi	Species	Asteraceae	Eukaryota	UNPD*
NPO19825	Litsea japonica	Species	Lauraceae	Eukaryota	UNPD*
NPO19565	Crocus chrysanthus	Species	Iridaceae	Eukaryota	UNPD*
NPO7688	Artemisia selengensis	Species	Asteraceae	Eukaryota	UNPD*
NPO17887	Penstemon centranthifolius	Species	Plantaginaceae	Eukaryota	UNPD*
NPO15450	Minuria leptophylla	Species	Asteraceae	Eukaryota	UNPD*
NPO17341	Gambeya africana	NA	NA	NA	UNPD*

Biological Activity

Activity Type	# Activity
IC50	1
MIC	2

Activity Type	# Activity
Cell Line	1
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT137	Cell Line	L1210	Mus musculus	IC50	>	10	ug/ml	17046268
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	0.52	ug/ml	17046268
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	2.05	ug/ml	17046268

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 NPC143173 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	90
0.1-0.2	980
0.2-0.3	8802
0.3-0.4	15606
0.4-0.5	4969
0.5-0.6	393
0.6-0.7	49
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.6667	Remote Similarity	NPC474001
0.6607	Remote Similarity	NPC473056
0.6606	Remote Similarity	NPC311769
0.6606	Remote Similarity	NPC182106
0.6606	Remote Similarity	NPC76283
0.6577	Remote Similarity	NPC259252
0.6545	Remote Similarity	NPC157479
0.6514	Remote Similarity	NPC135639
0.6514	Remote Similarity	NPC143344
0.6514	Remote Similarity	NPC234822
0.6514	Remote Similarity	NPC61321
0.6514	Remote Similarity	NPC78058
0.6491	Remote Similarity	NPC247316
0.6471	Remote Similarity	NPC58200
0.6455	Remote Similarity	NPC147513
0.6423	Remote Similarity	NPC274895
0.6355	Remote Similarity	NPC268580
0.6355	Remote Similarity	NPC127430
0.6355	Remote Similarity	NPC120699
0.633	Remote Similarity	NPC255430
0.6293	Remote Similarity	NPC476754
0.6226	Remote Similarity	NPC320667
0.6226	Remote Similarity	NPC214125
0.6216	Remote Similarity	NPC207048
0.621	Remote Similarity	NPC476918
0.6207	Remote Similarity	NPC476753
0.6207	Remote Similarity	NPC476752
0.6179	Remote Similarity	NPC476328
0.6179	Remote Similarity	NPC476926
0.6168	Remote Similarity	NPC308050
0.6132	Remote Similarity	NPC63284
0.6091	Remote Similarity	NPC90150
0.6087	Remote Similarity	NPC249312
0.608	Remote Similarity	NPC476920
0.608	Remote Similarity	NPC476276
0.608	Remote Similarity	NPC476919
0.6077	Remote Similarity	NPC473573
0.6076	Remote Similarity	NPC475248
0.6076	Remote Similarity	NPC63047
0.6071	Remote Similarity	NPC116881
0.6071	Remote Similarity	NPC57163
0.6036	Remote Similarity	NPC215474
0.6033	Remote Similarity	NPC477964
0.6019	Remote Similarity	NPC244256
0.6019	Remote Similarity	NPC86452
0.6	Remote Similarity	NPC190035
0.6	Remote Similarity	NPC246904
0.6	Remote Similarity	NPC250632
0.6	Remote Similarity	NPC184033
0.5985	Remote Similarity	NPC79698
0.5983	Remote Similarity	NPC145707
0.5968	Remote Similarity	NPC469958
0.5963	Remote Similarity	NPC28529
0.5938	Remote Similarity	NPC44733
0.5935	Remote Similarity	NPC152718
0.5935	Remote Similarity	NPC226509
0.5909	Remote Similarity	NPC474006
0.5859	Remote Similarity	NPC63511
0.5854	Remote Similarity	NPC77703
0.5854	Remote Similarity	NPC34193
0.5849	Remote Similarity	NPC225467
0.5845	Remote Similarity	NPC473962
0.584	Remote Similarity	NPC476921
0.5827	Remote Similarity	NPC24596
0.581	Remote Similarity	NPC286814
0.5783	Remote Similarity	NPC286994
0.5775	Remote Similarity	NPC126458
0.5766	Remote Similarity	NPC267203
0.5766	Remote Similarity	NPC77890
0.5766	Remote Similarity	NPC132858
0.5739	Remote Similarity	NPC34811
0.5738	Remote Similarity	NPC91036
0.5714	Remote Similarity	NPC142754
0.5714	Remote Similarity	NPC296697
0.5714	Remote Similarity	NPC39157
0.5714	Remote Similarity	NPC82477
0.5691	Remote Similarity	NPC140685
0.5669	Remote Similarity	NPC230677
0.5669	Remote Similarity	NPC185929
0.5669	Remote Similarity	NPC167336
0.5656	Remote Similarity	NPC247220
0.5648	Remote Similarity	NPC474488
0.5641	Remote Similarity	NPC43308
0.5631	Remote Similarity	NPC476559
0.5631	Remote Similarity	NPC206660
0.5619	Remote Similarity	NPC220210
0.5619	Remote Similarity	NPC20181
0.56	Remote Similarity	NPC476922
0.56	Remote Similarity	NPC100810
0.56	Remote Similarity	NPC144714

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC143173 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	102
0.1-0.2	579
0.2-0.3	2553
0.3-0.4	4416
0.4-0.5	1387
0.5-0.6	121
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6029	Remote Similarity	NPD3547	Approved
0.6029	Remote Similarity	NPD3550	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD3549	Approved
0.5968	Remote Similarity	NPD7812	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD8028	Phase 2
0.592	Remote Similarity	NPD7333	Discontinued
0.5917	Remote Similarity	NPD5349	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD7679	Phase 2
0.5909	Remote Similarity	NPD7155	Clinical (unspecified phase)
0.58	Remote Similarity	NPD8239	Clinical (unspecified phase)
0.5766	Remote Similarity	NPD529	Approved
0.5758	Remote Similarity	NPD3551	Approved
0.5705	Remote Similarity	NPD6566	Discontinued
0.5702	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.5664	Remote Similarity	NPD2754	Discontinued
0.5646	Remote Similarity	NPD7541	Clinical (unspecified phase)
0.563	Remote Similarity	NPD6934	Discontinued
0.562	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.5615	Remote Similarity	NPD4063	Clinical (unspecified phase)

Structure

CID143173 OpenBabel06191715502D 37 44 0 0 1 0 0 0 0 0999 V2000 1.2949 -2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 1.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 2.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 -2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 0.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 1.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -2.1617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8168 1.0759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8165 -2.3569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4387 0.0620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2949 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -1.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5607 1.6904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8165 -1.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7442 0.2762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8165 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0934 1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1113 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7442 1.2190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9278 1.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4494 -3.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 1.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 1.6904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 22 1 0 0 0 0 11 26 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 14 23 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 1 0 0 0 20 9 1 6 0 0 0 20 26 1 0 0 0 0 21 10 1 1 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 30 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 6 0 0 0 25 29 1 0 0 0 0 25 32 1 1 0 0 0 26 31 1 1 0 0 0 27 32 1 6 0 0 0 28 35 2 0 0 0 0 29 36 2 0 0 0 0 30 34 1 0 0 0 0 30 37 2 0 0 0 0 31 15 1 6 0 0 0 31 33 1 0 0 0 0 32 16 1 1 0 0 0 32 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44421961
ChEMBL	CHEMBL388789
ZINC

Physicochemical Properties

Molecular Weight:	502.32
ALogP:	-2.072
MLogP:	4.43
XLogP:	4.105
# Rotatable Bonds:	3
Polar Surface Area:	57.69
# H-Bond Aceptor:	5
# H-Bond Donor:	0
# Rings:	8
# Heavy Atoms:	37

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Structure MOL file
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