NPASS drugs

Drug Information

Drug ID:	NPD8264
Drug Name:	Xanthophyll
Molecular Formula:	C40H56O2
Canonical SMILES:	C/C(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1C(=CC(CC1(C)C)O)C)C
Standard InCHI:	InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
Standard InCHIKey:	KBPHJBAIARWVSC-DKLMTRRASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD8264

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	89
0.1-0.2	707
0.2-0.3	3262
0.3-0.4	10046
0.4-0.5	8535
0.5-0.6	5307
0.6-0.7	2394
0.7-0.8	501
0.8-0.85	42
0.85-0.9	4
0.9-0.95	0
0.95-1	3

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	NPC313179
High Similarity	1.0	NPC69383
High Similarity	1.0	NPC171148
High Similarity	0.8986	NPC45782
High Similarity	0.863	NPC130665
High Similarity	0.8608	NPC238485
High Similarity	0.8533	NPC265588
Intermediate Similarity	0.8481	NPC470384
Intermediate Similarity	0.8472	NPC471560
Intermediate Similarity	0.8451	NPC114651
Intermediate Similarity	0.8421	NPC91594
Intermediate Similarity	0.8378	NPC68443
Intermediate Similarity	0.8375	NPC231310
Intermediate Similarity	0.8356	NPC34834
Intermediate Similarity	0.8354	NPC202389
Intermediate Similarity	0.8333	NPC96362
Intermediate Similarity	0.8312	NPC167891
Intermediate Similarity	0.8312	NPC83351
Intermediate Similarity	0.8312	NPC476314
Intermediate Similarity	0.8289	NPC253190
Intermediate Similarity	0.8286	NPC290367
Intermediate Similarity	0.8267	NPC306727
Intermediate Similarity	0.8267	NPC477138
Intermediate Similarity	0.8267	NPC243342
Intermediate Similarity	0.8243	NPC242001
Intermediate Similarity	0.8228	NPC476646
Intermediate Similarity	0.8219	NPC473893
Intermediate Similarity	0.8158	NPC291503
Intermediate Similarity	0.8133	NPC471799
Intermediate Similarity	0.8125	NPC87489
Intermediate Similarity	0.8125	NPC471408
Intermediate Similarity	0.8108	NPC145498
Intermediate Similarity	0.8101	NPC234193
Intermediate Similarity	0.8082	NPC471238
Intermediate Similarity	0.8082	NPC96484
Intermediate Similarity	0.8082	NPC208999
Intermediate Similarity	0.8052	NPC106432
Intermediate Similarity	0.8049	NPC109528
Intermediate Similarity	0.8026	NPC201048
Intermediate Similarity	0.8026	NPC471797
Intermediate Similarity	0.8026	NPC91858
Intermediate Similarity	0.8026	NPC476366
Intermediate Similarity	0.8025	NPC82538
Intermediate Similarity	0.8025	NPC237795
Intermediate Similarity	0.8	NPC264245
Intermediate Similarity	0.8	NPC95863
Intermediate Similarity	0.8	NPC477792
Intermediate Similarity	0.8	NPC249423
Intermediate Similarity	0.8	NPC110799
Intermediate Similarity	0.7975	NPC84694
Intermediate Similarity	0.7975	NPC143182
Intermediate Similarity	0.7975	NPC109546
Intermediate Similarity	0.7975	NPC28862
Intermediate Similarity	0.7975	NPC209430
Intermediate Similarity	0.7975	NPC81306
Intermediate Similarity	0.7975	NPC30986
Intermediate Similarity	0.7975	NPC47982
Intermediate Similarity	0.7973	NPC9942
Intermediate Similarity	0.7949	NPC471798
Intermediate Similarity	0.7949	NPC470711
Intermediate Similarity	0.7949	NPC470758
Intermediate Similarity	0.7945	NPC69649
Intermediate Similarity	0.7945	NPC68703
Intermediate Similarity	0.7922	NPC66566
Intermediate Similarity	0.7922	NPC477923
Intermediate Similarity	0.7901	NPC49964
Intermediate Similarity	0.7901	NPC50964
Intermediate Similarity	0.7901	NPC201852
Intermediate Similarity	0.7895	NPC182717
Intermediate Similarity	0.7895	NPC220939
Intermediate Similarity	0.7895	NPC265485
Intermediate Similarity	0.7875	NPC295131
Intermediate Similarity	0.7875	NPC241290
Intermediate Similarity	0.7875	NPC209944
Intermediate Similarity	0.7875	NPC164840
Intermediate Similarity	0.7867	NPC92801
Intermediate Similarity	0.7867	NPC189745
Intermediate Similarity	0.7867	NPC49422
Intermediate Similarity	0.7867	NPC9161
Intermediate Similarity	0.7848	NPC275910
Intermediate Similarity	0.7848	NPC18603
Intermediate Similarity	0.7848	NPC318136
Intermediate Similarity	0.7848	NPC186191
Intermediate Similarity	0.7848	NPC72507
Intermediate Similarity	0.7848	NPC205455
Intermediate Similarity	0.7848	NPC11908
Intermediate Similarity	0.7848	NPC307965
Intermediate Similarity	0.7848	NPC76931
Intermediate Similarity	0.7848	NPC474216
Intermediate Similarity	0.7838	NPC216460
Intermediate Similarity	0.7821	NPC470362
Intermediate Similarity	0.7821	NPC470749
Intermediate Similarity	0.7821	NPC477925
Intermediate Similarity	0.7821	NPC274079
Intermediate Similarity	0.7816	NPC310013
Intermediate Similarity	0.7808	NPC202017
Intermediate Similarity	0.7808	NPC149680
Intermediate Similarity	0.7805	NPC317458
Intermediate Similarity	0.7805	NPC57370
Intermediate Similarity	0.7792	NPC469534
Intermediate Similarity	0.7792	NPC469593
Intermediate Similarity	0.7792	NPC469533
Intermediate Similarity	0.7778	NPC23852
Intermediate Similarity	0.7778	NPC47761
Intermediate Similarity	0.7778	NPC6663
Intermediate Similarity	0.7778	NPC209620
Intermediate Similarity	0.7778	NPC159148
Intermediate Similarity	0.7763	NPC167706
Intermediate Similarity	0.7763	NPC471268
Intermediate Similarity	0.7763	NPC471272
Intermediate Similarity	0.7763	NPC471271
Intermediate Similarity	0.7763	NPC23954
Intermediate Similarity	0.7738	NPC281316
Intermediate Similarity	0.7738	NPC261266
Intermediate Similarity	0.7733	NPC474248
Intermediate Similarity	0.7733	NPC167272
Intermediate Similarity	0.7733	NPC269877
Intermediate Similarity	0.7722	NPC214570
Intermediate Similarity	0.7722	NPC477924
Intermediate Similarity	0.7714	NPC122239
Intermediate Similarity	0.7711	NPC205845
Intermediate Similarity	0.7711	NPC302360
Intermediate Similarity	0.7692	NPC471468
Intermediate Similarity	0.7692	NPC32832
Intermediate Similarity	0.7683	NPC189972
Intermediate Similarity	0.7683	NPC296701
Intermediate Similarity	0.7683	NPC101462
Intermediate Similarity	0.7683	NPC218616
Intermediate Similarity	0.7671	NPC163678
Intermediate Similarity	0.7671	NPC308844
Intermediate Similarity	0.7654	NPC287749
Intermediate Similarity	0.7654	NPC281880
Intermediate Similarity	0.7654	NPC74086
Intermediate Similarity	0.7647	NPC245004
Intermediate Similarity	0.7639	NPC83200
Intermediate Similarity	0.7625	NPC473943
Intermediate Similarity	0.7625	NPC470396
Intermediate Similarity	0.7625	NPC474989
Intermediate Similarity	0.7625	NPC22955
Intermediate Similarity	0.7625	NPC99168
Intermediate Similarity	0.7619	NPC274448
Intermediate Similarity	0.7619	NPC157257
Intermediate Similarity	0.76	NPC32055
Intermediate Similarity	0.76	NPC117804
Intermediate Similarity	0.7595	NPC129165
Intermediate Similarity	0.7595	NPC134330
Intermediate Similarity	0.7595	NPC113733
Intermediate Similarity	0.7595	NPC202642
Intermediate Similarity	0.7595	NPC321016
Intermediate Similarity	0.7595	NPC321381
Intermediate Similarity	0.7595	NPC107059
Intermediate Similarity	0.7595	NPC73875
Intermediate Similarity	0.7595	NPC46160
Intermediate Similarity	0.7595	NPC247325
Intermediate Similarity	0.7595	NPC244488
Intermediate Similarity	0.759	NPC474634
Intermediate Similarity	0.759	NPC475789
Intermediate Similarity	0.7586	NPC19771
Intermediate Similarity	0.7568	NPC279434
Intermediate Similarity	0.7568	NPC250977
Intermediate Similarity	0.7568	NPC286669
Intermediate Similarity	0.7568	NPC222366
Intermediate Similarity	0.7568	NPC476406
Intermediate Similarity	0.7568	NPC267027
Intermediate Similarity	0.7568	NPC326310
Intermediate Similarity	0.7568	NPC476039
Intermediate Similarity	0.7564	NPC100334
Intermediate Similarity	0.7564	NPC27395
Intermediate Similarity	0.7564	NPC329090
Intermediate Similarity	0.7561	NPC474759
Intermediate Similarity	0.7561	NPC474683
Intermediate Similarity	0.7561	NPC142163
Intermediate Similarity	0.7561	NPC82986
Intermediate Similarity	0.7561	NPC474752
Intermediate Similarity	0.7561	NPC7505
Intermediate Similarity	0.7561	NPC6707
Intermediate Similarity	0.7561	NPC474731
Intermediate Similarity	0.7558	NPC7280
Intermediate Similarity	0.7558	NPC280556
Intermediate Similarity	0.7558	NPC229612
Intermediate Similarity	0.7536	NPC55412
Intermediate Similarity	0.7536	NPC249645
Intermediate Similarity	0.7536	NPC48891
Intermediate Similarity	0.7534	NPC225415
Intermediate Similarity	0.7534	NPC323424
Intermediate Similarity	0.7534	NPC96793
Intermediate Similarity	0.7532	NPC164022
Intermediate Similarity	0.7531	NPC53744
Intermediate Similarity	0.7531	NPC291379
Intermediate Similarity	0.7531	NPC19900
Intermediate Similarity	0.7531	NPC100906
Intermediate Similarity	0.7529	NPC6391
Intermediate Similarity	0.7528	NPC78159
Intermediate Similarity	0.75	NPC101475
Intermediate Similarity	0.75	NPC474826
Intermediate Similarity	0.75	NPC157996
Intermediate Similarity	0.75	NPC198968
Intermediate Similarity	0.75	NPC475251
Intermediate Similarity	0.75	NPC477426
Intermediate Similarity	0.75	NPC474047

Drug Structure

NPD8264 OpenBabel08211713002D 44 45 0 0 1 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 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 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 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 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 14.7224 -8.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.9904 -7.5000 0.0000 C 0 0 3 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 15.5885 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 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 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 29 2 0 0 0 0 16 30 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 2 0 0 0 0 20 32 2 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 22 32 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 33 2 0 0 0 0 25 35 1 0 0 0 0 26 34 1 0 0 0 0 26 36 1 0 0 0 0 27 35 1 0 0 0 0 27 39 1 0 0 0 0 28 36 1 0 0 0 0 28 40 1 0 0 0 0 33 37 1 0 0 0 0 34 38 2 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB00137
ChEMBL	CHEMBL173929
IUPHAR/BPS
PharmaGKB	PA164748318
KEGG Drug
PubChem CID
ChEBI	28838
CAS Number	127-40-2

Drug Properties

Molecular Weight	568.43
ALogP	8.6213
MLogP	5.64
XLogP	11.283
HDA	2
HBD	2
Rotatable Bonds	22
TPSA	40.46
RO5 Violation	1