NPASS drugs

Drug Information

Drug ID:	NPD8262
Drug Name:	Beta Carotene
Molecular Formula:	C40H56
Canonical SMILES:	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C
Standard InCHI:	InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
Standard InCHIKey:	OENHQHLEOONYIE-JLTXGRSLSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8262

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	313
0.1-0.2	2588
0.2-0.3	14810
0.3-0.4	8280
0.4-0.5	3882
0.5-0.6	865
0.6-0.7	112
0.7-0.8	36
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	NPC17810
Intermediate Similarity	0.8462	NPC470893
Intermediate Similarity	0.8	NPC17518
Intermediate Similarity	0.8	NPC469769
Intermediate Similarity	0.7872	NPC177470
Intermediate Similarity	0.78	NPC124851
Intermediate Similarity	0.7755	NPC86683
Intermediate Similarity	0.766	NPC144023
Intermediate Similarity	0.7647	NPC22765
Intermediate Similarity	0.7627	NPC4638
Intermediate Similarity	0.7551	NPC202189
Intermediate Similarity	0.7455	NPC123194
Intermediate Similarity	0.7447	NPC183670
Intermediate Similarity	0.7391	NPC266298
Intermediate Similarity	0.7391	NPC239039
Intermediate Similarity	0.7321	NPC55412
Intermediate Similarity	0.7321	NPC249645
Intermediate Similarity	0.7258	NPC45782
Intermediate Similarity	0.7255	NPC323445
Intermediate Similarity	0.72	NPC248411
Intermediate Similarity	0.7193	NPC281986
Intermediate Similarity	0.7193	NPC321568
Intermediate Similarity	0.7193	NPC22019
Intermediate Similarity	0.7193	NPC208749
Intermediate Similarity	0.7143	NPC469770
Intermediate Similarity	0.7091	NPC476679
Intermediate Similarity	0.7091	NPC69898
Intermediate Similarity	0.7091	NPC295777
Intermediate Similarity	0.7059	NPC114239
Intermediate Similarity	0.7059	NPC49088
Intermediate Similarity	0.7059	NPC296337
Intermediate Similarity	0.7059	NPC13991
Intermediate Similarity	0.7059	NPC241784
Intermediate Similarity	0.7021	NPC229262
Intermediate Similarity	0.7021	NPC48638
Intermediate Similarity	0.7021	NPC297643
Intermediate Similarity	0.7021	NPC139717
Intermediate Similarity	0.7021	NPC45727
Intermediate Similarity	0.7	NPC192529
Intermediate Similarity	0.7	NPC469728
Remote Similarity	0.6957	NPC92224
Remote Similarity	0.6957	NPC282119
Remote Similarity	0.6949	NPC475716
Remote Similarity	0.6939	NPC218918
Remote Similarity	0.6939	NPC120926
Remote Similarity	0.6889	NPC99088
Remote Similarity	0.6889	NPC305759
Remote Similarity	0.6889	NPC173592
Remote Similarity	0.6833	NPC176621
Remote Similarity	0.6809	NPC76145
Remote Similarity	0.6809	NPC34764
Remote Similarity	0.6809	NPC190810
Remote Similarity	0.68	NPC105246
Remote Similarity	0.68	NPC190232
Remote Similarity	0.6774	NPC226066
Remote Similarity	0.6721	NPC329416
Remote Similarity	0.6721	NPC326645
Remote Similarity	0.6721	NPC317025
Remote Similarity	0.6721	NPC317177
Remote Similarity	0.6719	NPC254886
Remote Similarity	0.6667	NPC109813
Remote Similarity	0.6667	NPC86538
Remote Similarity	0.6667	NPC60556
Remote Similarity	0.6615	NPC216460
Remote Similarity	0.6613	NPC474086
Remote Similarity	0.661	NPC474528
Remote Similarity	0.661	NPC474415
Remote Similarity	0.661	NPC475696
Remote Similarity	0.6604	NPC159420
Remote Similarity	0.66	NPC103290
Remote Similarity	0.6567	NPC181204
Remote Similarity	0.6562	NPC149680
Remote Similarity	0.6545	NPC200129
Remote Similarity	0.6522	NPC69383
Remote Similarity	0.6522	NPC313179
Remote Similarity	0.6522	NPC171148
Remote Similarity	0.65	NPC60772
Remote Similarity	0.6471	NPC193180
Remote Similarity	0.6462	NPC193770
Remote Similarity	0.6444	NPC151719
Remote Similarity	0.6444	NPC3649
Remote Similarity	0.6444	NPC471327
Remote Similarity	0.6444	NPC66577
Remote Similarity	0.6406	NPC163678
Remote Similarity	0.6406	NPC268039
Remote Similarity	0.64	NPC62086
Remote Similarity	0.64	NPC78551
Remote Similarity	0.64	NPC227632
Remote Similarity	0.6393	NPC474455
Remote Similarity	0.6393	NPC474420
Remote Similarity	0.6393	NPC474454
Remote Similarity	0.6364	NPC32055
Remote Similarity	0.6364	NPC310992
Remote Similarity	0.6349	NPC202118
Remote Similarity	0.6349	NPC288253
Remote Similarity	0.6349	NPC197238
Remote Similarity	0.6333	NPC11130
Remote Similarity	0.6333	NPC474457
Remote Similarity	0.6324	NPC470078
Remote Similarity	0.6316	NPC473728
Remote Similarity	0.6308	NPC279434
Remote Similarity	0.6308	NPC222366
Remote Similarity	0.6308	NPC476039
Remote Similarity	0.6308	NPC286669
Remote Similarity	0.6304	NPC213749
Remote Similarity	0.629	NPC311809
Remote Similarity	0.6286	NPC471468
Remote Similarity	0.6269	NPC256846
Remote Similarity	0.6269	NPC476431
Remote Similarity	0.625	NPC469662
Remote Similarity	0.6222	NPC60288
Remote Similarity	0.6212	NPC176107
Remote Similarity	0.6212	NPC197805
Remote Similarity	0.6207	NPC14002
Remote Similarity	0.6207	NPC37644
Remote Similarity	0.619	NPC475251
Remote Similarity	0.6182	NPC178644
Remote Similarity	0.6176	NPC9161
Remote Similarity	0.6176	NPC49422
Remote Similarity	0.6164	NPC158565
Remote Similarity	0.6154	NPC473912
Remote Similarity	0.6154	NPC251118
Remote Similarity	0.6143	NPC306928
Remote Similarity	0.6119	NPC260474
Remote Similarity	0.6119	NPC87141
Remote Similarity	0.6119	NPC188292
Remote Similarity	0.6102	NPC5626
Remote Similarity	0.6094	NPC283247
Remote Similarity	0.6087	NPC206088
Remote Similarity	0.6081	NPC74086
Remote Similarity	0.6061	NPC176171
Remote Similarity	0.6061	NPC259156
Remote Similarity	0.6061	NPC92327
Remote Similarity	0.6061	NPC242945
Remote Similarity	0.6056	NPC228978
Remote Similarity	0.6056	NPC473171
Remote Similarity	0.6042	NPC182392
Remote Similarity	0.6034	NPC208638
Remote Similarity	0.6032	NPC127582
Remote Similarity	0.6029	NPC182815
Remote Similarity	0.6029	NPC167272
Remote Similarity	0.6029	NPC269877
Remote Similarity	0.6	NPC470045
Remote Similarity	0.6	NPC290367
Remote Similarity	0.6	NPC68443
Remote Similarity	0.6	NPC34671
Remote Similarity	0.6	NPC130665
Remote Similarity	0.6	NPC470044
Remote Similarity	0.6	NPC138113
Remote Similarity	0.6	NPC476559
Remote Similarity	0.6	NPC115959
Remote Similarity	0.6	NPC123965
Remote Similarity	0.5972	NPC292589
Remote Similarity	0.5972	NPC899
Remote Similarity	0.5972	NPC112680
Remote Similarity	0.5968	NPC27610
Remote Similarity	0.5968	NPC56905
Remote Similarity	0.5965	NPC116906
Remote Similarity	0.5965	NPC476681
Remote Similarity	0.5965	NPC26960
Remote Similarity	0.5965	NPC182102
Remote Similarity	0.5942	NPC145498
Remote Similarity	0.5942	NPC475728
Remote Similarity	0.5938	NPC60565
Remote Similarity	0.5932	NPC23117
Remote Similarity	0.5932	NPC127944
Remote Similarity	0.5932	NPC165755
Remote Similarity	0.5915	NPC301065
Remote Similarity	0.5915	NPC329866
Remote Similarity	0.5915	NPC474796
Remote Similarity	0.5915	NPC474797
Remote Similarity	0.5909	NPC107258
Remote Similarity	0.5902	NPC469967
Remote Similarity	0.5882	NPC39157
Remote Similarity	0.5882	NPC296697
Remote Similarity	0.5882	NPC476945
Remote Similarity	0.5882	NPC20610
Remote Similarity	0.5882	NPC208999
Remote Similarity	0.5882	NPC142754
Remote Similarity	0.5882	NPC82477
Remote Similarity	0.5857	NPC242001
Remote Similarity	0.5857	NPC115023
Remote Similarity	0.5857	NPC110799
Remote Similarity	0.5857	NPC181587
Remote Similarity	0.5846	NPC81615
Remote Similarity	0.5833	NPC476844
Remote Similarity	0.5833	NPC125828
Remote Similarity	0.5821	NPC323005
Remote Similarity	0.5821	NPC250977
Remote Similarity	0.5821	NPC255781
Remote Similarity	0.5821	NPC185587
Remote Similarity	0.5811	NPC4827
Remote Similarity	0.5811	NPC318136
Remote Similarity	0.5811	NPC186191
Remote Similarity	0.5811	NPC205455
Remote Similarity	0.5811	NPC307965
Remote Similarity	0.5811	NPC18603
Remote Similarity	0.5811	NPC76931
Remote Similarity	0.5806	NPC470370
Remote Similarity	0.5806	NPC470369

Drug Structure

NPD8262 OpenBabel08211713002D 40 41 0 0 0 0 0 0 0 0999 V2000 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4904 9.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9904 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 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 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -6.9282 1.0000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 7.0000 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 -13.8564 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 7.0000 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 -12.9904 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 39 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 24 1 0 0 0 0 16 30 1 0 0 0 0 17 31 2 0 0 0 0 18 32 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 2 0 0 0 0 22 34 2 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 27 2 0 0 0 0 25 33 1 0 0 0 0 26 28 2 0 0 0 0 26 34 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010949
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	536.44
ALogP	8.935
MLogP	5.86
XLogP	14.734
HDA	0
HBD	0
Rotatable Bonds	20
TPSA	0
RO5 Violation	1