NPASS drugs

Drug Information

Drug ID:	NPD8099
Drug Name:	tetrandrine, Millenia Hope
Molecular Formula:	C38H42N2O6
Canonical SMILES:	COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C
Standard InCHI:	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
Standard InCHIKey:	WVTKBKWTSCPRNU-KYJUHHDHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8099

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	334
0.1-0.2	1302
0.2-0.3	5424
0.3-0.4	7672
0.4-0.5	3683
0.5-0.6	7186
0.6-0.7	4503
0.7-0.8	534
0.8-0.85	134
0.85-0.9	32
0.9-0.95	38
0.95-1	48

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC317145
High Similarity	1.0	NPC227060
High Similarity	1.0	NPC198498
High Similarity	1.0	NPC76682
High Similarity	1.0	NPC115284
High Similarity	1.0	NPC10908
High Similarity	1.0	NPC276890
High Similarity	1.0	NPC317439
High Similarity	1.0	NPC63646
High Similarity	0.9937	NPC251580
High Similarity	0.9937	NPC41376
High Similarity	0.9937	NPC129518
High Similarity	0.9937	NPC12424
High Similarity	0.9812	NPC293093
High Similarity	0.9691	NPC243454
High Similarity	0.9691	NPC475479
High Similarity	0.9632	NPC239584
High Similarity	0.9573	NPC182052
High Similarity	0.9573	NPC222661
High Similarity	0.9573	NPC258657
High Similarity	0.9573	NPC223690
High Similarity	0.9573	NPC90998
High Similarity	0.9573	NPC104196
High Similarity	0.9573	NPC271013
High Similarity	0.9573	NPC73492
High Similarity	0.9573	NPC15414
High Similarity	0.9573	NPC311973
High Similarity	0.9573	NPC181796
High Similarity	0.9573	NPC328155
High Similarity	0.9573	NPC279228
High Similarity	0.9573	NPC7715
High Similarity	0.9573	NPC185639
High Similarity	0.9573	NPC49075
High Similarity	0.9573	NPC42663
High Similarity	0.9573	NPC8836
High Similarity	0.9573	NPC239824
High Similarity	0.9573	NPC290582
High Similarity	0.9573	NPC299990
High Similarity	0.9573	NPC229373
High Similarity	0.9573	NPC285931
High Similarity	0.9573	NPC217748
High Similarity	0.9573	NPC290005
High Similarity	0.9573	NPC251735
High Similarity	0.9573	NPC54654
High Similarity	0.9515	NPC167116
High Similarity	0.9515	NPC274716
High Similarity	0.9515	NPC254441
High Similarity	0.9512	NPC286119
High Similarity	0.9458	NPC302245
High Similarity	0.9458	NPC95426
High Similarity	0.9458	NPC16357
High Similarity	0.9455	NPC30779
High Similarity	0.9401	NPC139783
High Similarity	0.9401	NPC116465
High Similarity	0.9401	NPC212237
High Similarity	0.9401	NPC65312
High Similarity	0.9398	NPC302275
High Similarity	0.9345	NPC22115
High Similarity	0.9345	NPC275680
High Similarity	0.9341	NPC249996
High Similarity	0.9299	NPC25084
High Similarity	0.9299	NPC247639
High Similarity	0.929	NPC48490
High Similarity	0.929	NPC206900
High Similarity	0.929	NPC82457
High Similarity	0.929	NPC11296
High Similarity	0.929	NPC175890
High Similarity	0.929	NPC274661
High Similarity	0.929	NPC281581
High Similarity	0.9277	NPC195538
High Similarity	0.9235	NPC475597
High Similarity	0.9235	NPC191132
High Similarity	0.9235	NPC473716
High Similarity	0.9235	NPC60295
High Similarity	0.9222	NPC476202
High Similarity	0.9181	NPC24260
High Similarity	0.9172	NPC14507
High Similarity	0.9172	NPC47077
High Similarity	0.9128	NPC256124
High Similarity	0.907	NPC478093
High Similarity	0.903	NPC10871
High Similarity	0.9017	NPC30182
High Similarity	0.9017	NPC473589
High Similarity	0.9017	NPC478091
High Similarity	0.9017	NPC478092
High Similarity	0.9012	NPC475393
High Similarity	0.8908	NPC85381
High Similarity	0.8902	NPC264850
High Similarity	0.8902	NPC268503
High Similarity	0.8902	NPC42549
High Similarity	0.8902	NPC256012
High Similarity	0.8902	NPC250846
High Similarity	0.8902	NPC318805
High Similarity	0.8902	NPC41122
High Similarity	0.8902	NPC240841
High Similarity	0.8902	NPC317272
High Similarity	0.8902	NPC13916
High Similarity	0.887	NPC475654
High Similarity	0.8841	NPC24465
High Similarity	0.8807	NPC234318
High Similarity	0.8795	NPC204908
High Similarity	0.8795	NPC83198
High Similarity	0.879	NPC210437
High Similarity	0.879	NPC476144
High Similarity	0.879	NPC106295
High Similarity	0.879	NPC51957
High Similarity	0.879	NPC16107
High Similarity	0.8734	NPC7467
High Similarity	0.8722	NPC254581
High Similarity	0.8642	NPC123323
High Similarity	0.8639	NPC190783
High Similarity	0.8639	NPC232386
High Similarity	0.8639	NPC152680
High Similarity	0.858	NPC108434
High Similarity	0.858	NPC475215
High Similarity	0.8535	NPC136860
High Similarity	0.8535	NPC128019
High Similarity	0.8535	NPC476567
Intermediate Similarity	0.8424	NPC476572
Intermediate Similarity	0.8415	NPC249797
Intermediate Similarity	0.8415	NPC295691
Intermediate Similarity	0.8415	NPC127674
Intermediate Similarity	0.8415	NPC469817
Intermediate Similarity	0.8415	NPC325871
Intermediate Similarity	0.8415	NPC276588
Intermediate Similarity	0.8415	NPC99659
Intermediate Similarity	0.8415	NPC2413
Intermediate Similarity	0.8415	NPC138487
Intermediate Similarity	0.8415	NPC278799
Intermediate Similarity	0.8415	NPC5238
Intermediate Similarity	0.8415	NPC184026
Intermediate Similarity	0.8415	NPC204828
Intermediate Similarity	0.8415	NPC216459
Intermediate Similarity	0.8415	NPC54379
Intermediate Similarity	0.8415	NPC207757
Intermediate Similarity	0.8415	NPC193949
Intermediate Similarity	0.8415	NPC110416
Intermediate Similarity	0.8415	NPC39701
Intermediate Similarity	0.8415	NPC172765
Intermediate Similarity	0.8415	NPC189266
Intermediate Similarity	0.8415	NPC41178
Intermediate Similarity	0.8408	NPC213206
Intermediate Similarity	0.8408	NPC188163
Intermediate Similarity	0.8408	NPC328750
Intermediate Similarity	0.8408	NPC474915
Intermediate Similarity	0.8402	NPC204947
Intermediate Similarity	0.8364	NPC146288
Intermediate Similarity	0.8363	NPC19520
Intermediate Similarity	0.8363	NPC149090
Intermediate Similarity	0.8363	NPC239775
Intermediate Similarity	0.8344	NPC314682
Intermediate Similarity	0.8333	NPC92541
Intermediate Similarity	0.8323	NPC230956
Intermediate Similarity	0.8323	NPC271388
Intermediate Similarity	0.8323	NPC119649
Intermediate Similarity	0.8323	NPC235143
Intermediate Similarity	0.8323	NPC205255
Intermediate Similarity	0.8304	NPC118274
Intermediate Similarity	0.8304	NPC168753
Intermediate Similarity	0.8303	NPC244112
Intermediate Similarity	0.8303	NPC187022
Intermediate Similarity	0.8303	NPC80129
Intermediate Similarity	0.8286	NPC257269
Intermediate Similarity	0.8286	NPC230276
Intermediate Similarity	0.8274	NPC80759
Intermediate Similarity	0.8274	NPC79402
Intermediate Similarity	0.8263	NPC7393
Intermediate Similarity	0.8263	NPC221864
Intermediate Similarity	0.8253	NPC234392
Intermediate Similarity	0.8253	NPC31311
Intermediate Similarity	0.8232	NPC326316
Intermediate Similarity	0.8232	NPC81733
Intermediate Similarity	0.8229	NPC119068
Intermediate Similarity	0.8229	NPC40496
Intermediate Similarity	0.822	NPC38964
Intermediate Similarity	0.821	NPC476151
Intermediate Similarity	0.821	NPC144863
Intermediate Similarity	0.8198	NPC75958
Intermediate Similarity	0.8171	NPC220858
Intermediate Similarity	0.8171	NPC97221
Intermediate Similarity	0.8171	NPC151895
Intermediate Similarity	0.8171	NPC192768
Intermediate Similarity	0.8171	NPC88249
Intermediate Similarity	0.8166	NPC60186
Intermediate Similarity	0.8156	NPC208890
Intermediate Similarity	0.8155	NPC216816
Intermediate Similarity	0.8148	NPC473934
Intermediate Similarity	0.8144	NPC180756
Intermediate Similarity	0.8144	NPC323443
Intermediate Similarity	0.8135	NPC82056
Intermediate Similarity	0.8129	NPC24264
Intermediate Similarity	0.8129	NPC476432
Intermediate Similarity	0.8125	NPC474507
Intermediate Similarity	0.8114	NPC241704
Intermediate Similarity	0.811	NPC103379
Intermediate Similarity	0.811	NPC477565
Intermediate Similarity	0.8103	NPC2314
Intermediate Similarity	0.8086	NPC185838
Intermediate Similarity	0.8081	NPC145832
Intermediate Similarity	0.8081	NPC158376

Drug Structure

NPD8099 OpenBabel08211713002D 46 52 0 0 1 0 0 0 0 0999 V2000 2.3291 -4.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -4.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -4.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -4.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -2.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9418 -0.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3113 -3.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -4.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 1.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 0.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -3.5961 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 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 10 1 0 0 0 0 7 23 2 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 25 2 0 0 0 0 20 32 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 34 1 0 0 0 0 25 28 1 0 0 0 0 26 36 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 17 1 1 0 0 0 29 39 1 0 0 0 0 30 18 1 6 0 0 0 30 36 1 0 0 0 0 30 40 1 0 0 0 0 31 33 2 0 0 0 0 31 41 1 0 0 0 0 32 34 2 0 0 0 0 32 42 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 37 2 0 0 0 0 35 43 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009092
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	622.30
ALogP	0.274
MLogP	4.76
XLogP	6.098
HDA	2
HBD	0
Rotatable Bonds	10
TPSA	61.86
RO5 Violation	1