NPASS Natural Product

Natural Product: NPC271640

Natural Product ID:	NPC271640
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H48N2
Standard InCHIKey:	PLKVWYPBRRRIQG-QGSMACLHSA-N
Standard InCHI:	InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1
Canonical SMILES:	CN[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](N(C)C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16186	Buxus balearica	Species	Buxaceae	Eukaryota	TCM_Taiwan*
NPO16186	Buxus balearica	Species	Buxaceae	Eukaryota	HerDing*
NPO19205	Buxus sempervirens	Species	Buxaceae	Eukaryota	TCM_Taiwan*
NPO19205	Buxus sempervirens	Species	Buxaceae	Eukaryota	HerDing*
NPO28201	Buxus malaiana	Species	Buxaceae	Eukaryota	HerDing*
NPO30401	Buxus malalana	Species	Buxaceae	Eukaryota	TCM_Taiwan*
NPO5728	Gerbera piloselloides	Species	Asteraceae	Eukaryota	HerDing*
NPO24059	Agathosma recurvifolia	Species	Rutaceae	Eukaryota	UNPD*
NPO5728	Gerbera piloselloides	Species	Asteraceae	Eukaryota	TCMID*
NPO16186	Buxus balearica	Species	Buxaceae	Eukaryota	TCMID*
NPO28201	Buxus malaiana	Species	Buxaceae	Eukaryota	TCMID*
NPO19205	Buxus sempervirens	Species	Buxaceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
GI50	56

Activity Type	# Activity
Cell Line	56

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT368	Cell Line	SN12C	Homo sapiens	GI50	14256.08	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	13931.57	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50	15631.48	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	15739.83	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50	11939.88	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	10839.27	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	10864.26	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50	11194.38	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	14354.89	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	15100.8	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	17060.82	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50	20606.3	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	16481.62	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	14288.94	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	18492.69	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50	13708.82	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	17338.04	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	20989.4	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	16710.91	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	21086.28	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50	18323.14	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	15381.55	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	17218.69	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50	14962.36	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50	12161.86	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	16143.59	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	12941.96	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	17660.38	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	5321.08	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50	12735.03	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	18030.18	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50	17418.07	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	13427.65	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	14387.99	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	11402.5	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	10715.19	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	14354.89	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50	18238.96	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	15559.66	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	9078.21	nM	PubChem BioAssay data set
NPT396	Cell Line	T47D	Homo sapiens	GI50	14621.77	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	19098.53	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	18197.01	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	15776.11	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	14125.38	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	21877.62	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	16826.74	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50	14621.77	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	16826.74	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50	6776.42	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	15100.8	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	15066.07	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	16519.62	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	2851.02	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	12445.15	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	12078.14	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 NPC271640 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	314
0.1-0.2	14133
0.2-0.3	11374
0.3-0.4	4278
0.4-0.5	623
0.5-0.6	105
0.6-0.7	44
0.7-0.8	14
0.8-0.85	1
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9524	High Similarity	NPC469970
0.9365	High Similarity	NPC53276
0.873	High Similarity	NPC21781
0.8219	Intermediate Similarity	NPC25110
0.7662	Intermediate Similarity	NPC211322
0.7639	Intermediate Similarity	NPC245223
0.7639	Intermediate Similarity	NPC124384
0.7561	Intermediate Similarity	NPC43308
0.7561	Intermediate Similarity	NPC21035
0.7534	Intermediate Similarity	NPC473442
0.7534	Intermediate Similarity	NPC120167
0.725	Intermediate Similarity	NPC118329
0.725	Intermediate Similarity	NPC329782
0.725	Intermediate Similarity	NPC152039
0.72	Intermediate Similarity	NPC110615
0.716	Intermediate Similarity	NPC472312
0.7125	Intermediate Similarity	NPC12035
0.7013	Intermediate Similarity	NPC476904
0.6974	Remote Similarity	NPC21773
0.697	Remote Similarity	NPC472828
0.6806	Remote Similarity	NPC477740
0.6782	Remote Similarity	NPC323156
0.6742	Remote Similarity	NPC476752
0.6742	Remote Similarity	NPC476753
0.6706	Remote Similarity	NPC24733
0.6628	Remote Similarity	NPC56107
0.6627	Remote Similarity	NPC257962
0.6627	Remote Similarity	NPC474122
0.6627	Remote Similarity	NPC90150
0.6625	Remote Similarity	NPC7214
0.6567	Remote Similarity	NPC212905
0.6538	Remote Similarity	NPC265789
0.65	Remote Similarity	NPC125828
0.6484	Remote Similarity	NPC476754
0.6471	Remote Similarity	NPC153734
0.6463	Remote Similarity	NPC39308
0.6353	Remote Similarity	NPC283277
0.6322	Remote Similarity	NPC152684
0.6322	Remote Similarity	NPC147513
0.6322	Remote Similarity	NPC34811
0.6292	Remote Similarity	NPC259252
0.6279	Remote Similarity	NPC171639
0.6277	Remote Similarity	NPC473537
0.6269	Remote Similarity	NPC201713
0.6232	Remote Similarity	NPC475272
0.6211	Remote Similarity	NPC475249
0.6211	Remote Similarity	NPC252564
0.6173	Remote Similarity	NPC17770
0.6163	Remote Similarity	NPC215474
0.6146	Remote Similarity	NPC135799
0.6146	Remote Similarity	NPC201712
0.6133	Remote Similarity	NPC474435
0.6133	Remote Similarity	NPC475755
0.6133	Remote Similarity	NPC474027
0.6082	Remote Similarity	NPC475518
0.6067	Remote Similarity	NPC157479
0.6047	Remote Similarity	NPC109533
0.6027	Remote Similarity	NPC324944
0.6024	Remote Similarity	NPC259989
0.6024	Remote Similarity	NPC174803
0.602	Remote Similarity	NPC58200
0.6	Remote Similarity	NPC477739
0.5955	Remote Similarity	NPC311769
0.5955	Remote Similarity	NPC182106
0.5949	Remote Similarity	NPC476288
0.5941	Remote Similarity	NPC244982
0.5941	Remote Similarity	NPC476756
0.5921	Remote Similarity	NPC89921
0.5909	Remote Similarity	NPC181141
0.5909	Remote Similarity	NPC21667
0.5895	Remote Similarity	NPC174117
0.589	Remote Similarity	NPC173815
0.587	Remote Similarity	NPC135005
0.5806	Remote Similarity	NPC84171
0.5781	Remote Similarity	NPC15231
0.5758	Remote Similarity	NPC118275
0.5753	Remote Similarity	NPC318036
0.5729	Remote Similarity	NPC155985
0.5673	Remote Similarity	NPC473994
0.5644	Remote Similarity	NPC241879
0.5619	Remote Similarity	NPC72753
0.5612	Remote Similarity	NPC474164
0.5612	Remote Similarity	NPC167419
0.5612	Remote Similarity	NPC292819
0.5604	Remote Similarity	NPC75810

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC271640 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	199
0.1-0.2	2693
0.2-0.3	4989
0.3-0.4	1081
0.4-0.5	147
0.5-0.6	32
0.6-0.7	20
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
0.6912	Remote Similarity	NPD628	Phase 3
0.6912	Remote Similarity	NPD625	Approved
0.6912	Remote Similarity	NPD627	Approved
0.6912	Remote Similarity	NPD626	Phase 3
0.6825	Remote Similarity	NPD872	Approved
0.6825	Remote Similarity	NPD874	Approved
0.6818	Remote Similarity	NPD3721	Approved
0.6818	Remote Similarity	NPD3722	Approved
0.6585	Remote Similarity	NPD7155	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD3727	Discontinued
0.6329	Remote Similarity	NPD5365	Phase 2
0.6277	Remote Similarity	NPD7919	Phase 3
0.6277	Remote Similarity	NPD7920	Phase 3
0.6269	Remote Similarity	NPD4834	Discontinued
0.625	Remote Similarity	NPD873	Approved
0.625	Remote Similarity	NPD8308	Discontinued
0.625	Remote Similarity	NPD871	Approved
0.6211	Remote Similarity	NPD8088	Phase 1
0.619	Remote Similarity	NPD390	Approved
0.619	Remote Similarity	NPD718	Approved
0.5978	Remote Similarity	NPD6934	Discontinued
0.597	Remote Similarity	NPD5379	Clinical (unspecified phase)
0.5942	Remote Similarity	NPD5793	Discontinued
0.5915	Remote Similarity	NPD3712	Phase 3
0.5915	Remote Similarity	NPD3711	Phase 3
0.5781	Remote Similarity	NPD347	Approved
0.5781	Remote Similarity	NPD346	Approved
0.5698	Remote Similarity	NPD4776	Phase 2
0.5698	Remote Similarity	NPD4777	Suspended

Structure

CID271640 OpenBabel06191716082D 29 33 0 0 1 0 0 0 0 0999 V2000 1.8820 -3.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 2.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 2.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 1.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 1.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -3.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -2.4347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5332 -1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8447 1.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8441 0.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5320 1.4615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6885 1.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6885 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8444 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3760 1.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -2.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 1 1 1 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 24 1 6 0 0 0 20 23 1 0 0 0 0 20 26 1 6 0 0 0 21 25 1 1 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 6 0 0 0 24 25 1 6 0 0 0 25 5 1 1 0 0 0 26 27 1 1 0 0 0 27 16 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	265756
ChEMBL	CHEMBL1976863
ZINC

Physicochemical Properties

Molecular Weight:	400.38
ALogP:	1.1859
MLogP:	4.21
XLogP:	8.286
# Rotatable Bonds:	11
Polar Surface Area:	15.27
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	29

Download Data

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Structure MOL file
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