NPASS drugs

Drug Information

Drug ID:	NPD7748
Drug Name:	Acetoxolone
Molecular Formula:	C32H48O5
Canonical SMILES:	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C
Standard InCHI:	"InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1"
Standard InCHIKey:	FTQDJVZNPJRVPG-XWEVEMRCSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7748

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	85708
0.1-0.2	110705
0.2-0.3	13621
0.3-0.4	1334
0.4-0.5	240
0.5-0.6	56
0.6-0.7	40
0.7-0.8	16
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC74751
High Similarity	1.0	NPC323943
High Similarity	1.0	NPC503895
High Similarity	0.8676	NPC297687
Intermediate Similarity	0.8485	NPC482712
Intermediate Similarity	0.7391	NPC542153
Intermediate Similarity	0.7206	NPC96095
Intermediate Similarity	0.7206	NPC600308
Intermediate Similarity	0.7143	NPC4036
Intermediate Similarity	0.7143	NPC65120
Intermediate Similarity	0.7143	NPC145067
Intermediate Similarity	0.7143	NPC329425
Intermediate Similarity	0.7143	NPC142122
Intermediate Similarity	0.7143	NPC233455
Intermediate Similarity	0.7143	NPC158030
Intermediate Similarity	0.7143	NPC93503
Intermediate Similarity	0.7143	NPC238009
Intermediate Similarity	0.7143	NPC599824
Intermediate Similarity	0.7143	NPC610357
Intermediate Similarity	0.7121	NPC480944
Intermediate Similarity	0.7	NPC471967
Remote Similarity	0.6829	NPC482752
Remote Similarity	0.6806	NPC608622
Remote Similarity	0.6806	NPC583184
Remote Similarity	0.6622	NPC213773
Remote Similarity	0.6522	NPC526917
Remote Similarity	0.6364	NPC40694
Remote Similarity	0.6292	NPC216997
Remote Similarity	0.6264	NPC471965
Remote Similarity	0.6264	NPC482749
Remote Similarity	0.6264	NPC165357
Remote Similarity	0.6222	NPC482747
Remote Similarity	0.6222	NPC202666
Remote Similarity	0.6222	NPC308597
Remote Similarity	0.6222	NPC471961
Remote Similarity	0.6222	NPC234364
Remote Similarity	0.6222	NPC59040
Remote Similarity	0.6222	NPC306411
Remote Similarity	0.6222	NPC251512
Remote Similarity	0.6222	NPC482746
Remote Similarity	0.6222	NPC79264
Remote Similarity	0.6222	NPC177058
Remote Similarity	0.6222	NPC316153
Remote Similarity	0.6222	NPC242015
Remote Similarity	0.6222	NPC79958
Remote Similarity	0.6222	NPC72997
Remote Similarity	0.6222	NPC119979
Remote Similarity	0.6222	NPC240074
Remote Similarity	0.6222	NPC103834
Remote Similarity	0.6222	NPC155297
Remote Similarity	0.6222	NPC83300
Remote Similarity	0.6222	NPC520177
Remote Similarity	0.6222	NPC582021
Remote Similarity	0.6222	NPC594468
Remote Similarity	0.6222	NPC604823
Remote Similarity	0.6222	NPC611870
Remote Similarity	0.6064	NPC312935
Remote Similarity	0.6064	NPC117736
Remote Similarity	0.6053	NPC115470
Remote Similarity	0.6022	NPC14617
Remote Similarity	0.6	NPC262199
Remote Similarity	0.5949	NPC181861
Remote Similarity	0.5938	NPC101045
Remote Similarity	0.5816	NPC182377
Remote Similarity	0.5816	NPC148822
Remote Similarity	0.5758	NPC90907
Remote Similarity	0.5758	NPC41106
Remote Similarity	0.5714	NPC78580
Remote Similarity	0.5658	NPC147367
Remote Similarity	0.5652	NPC566937
Remote Similarity	0.5638	NPC142048
Remote Similarity	0.5638	NPC157253
Remote Similarity	0.5638	NPC482741
Remote Similarity	0.5638	NPC482745
Remote Similarity	0.5638	NPC482743
Remote Similarity	0.5638	NPC146753
Remote Similarity	0.5638	NPC606582
Remote Similarity	0.5638	NPC610272
Remote Similarity	0.5618	NPC503035
Remote Similarity	0.5584	NPC168033
Remote Similarity	0.5513	NPC529967
Remote Similarity	0.5455	NPC551898
Remote Similarity	0.5443	NPC198818
Remote Similarity	0.5435	NPC561110
Remote Similarity	0.5408	NPC482734
Remote Similarity	0.5408	NPC182342
Remote Similarity	0.5408	NPC482727
Remote Similarity	0.5408	NPC471964
Remote Similarity	0.5408	NPC605472
Remote Similarity	0.5395	NPC263272
Remote Similarity	0.5385	NPC482711
Remote Similarity	0.5385	NPC26413
Remote Similarity	0.5385	NPC58624
Remote Similarity	0.5385	NPC514619
Remote Similarity	0.5385	NPC608312
Remote Similarity	0.5309	NPC169343
Remote Similarity	0.5294	NPC476878
Remote Similarity	0.5248	NPC482737
Remote Similarity	0.5248	NPC180559
Remote Similarity	0.5248	NPC482735
Remote Similarity	0.5195	NPC509957
Remote Similarity	0.519	NPC281524
Remote Similarity	0.519	NPC474525
Remote Similarity	0.5185	NPC200823
Remote Similarity	0.5185	NPC188256
Remote Similarity	0.5185	NPC552548
Remote Similarity	0.5128	NPC514718
Remote Similarity	0.5125	NPC207744
Remote Similarity	0.5114	NPC90136
Remote Similarity	0.5063	NPC4826
Remote Similarity	0.5063	NPC325473
Remote Similarity	0.5063	NPC120840
Remote Similarity	0.5063	NPC192582
Remote Similarity	0.5063	NPC104545
Remote Similarity	0.5063	NPC528494
Remote Similarity	0.5063	NPC567776
Remote Similarity	0.5063	NPC599957

Drug Structure

NPD7748 OpenBabel08211712032D 38 42 0 0 1 0 0 0 0 0999 V2000 5.0753 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -1.9535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8459 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3835 0.9767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0493 -4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -1.4651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5377 -3.4186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6918 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9212 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -5.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -4.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -5.1104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 7 31 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 33 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 28 1 6 0 0 0 22 25 1 0 0 0 0 22 34 2 0 0 0 0 23 27 1 0 0 0 0 23 30 1 1 0 0 0 24 27 1 0 0 0 0 24 37 1 1 0 0 0 25 30 1 1 0 0 0 25 32 1 0 0 0 0 26 29 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 28 4 1 1 0 0 0 29 5 1 6 0 0 0 30 6 1 1 0 0 0 31 32 1 1 0 0 0 32 8 1 1 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.35
ALogP	2.0622
MLogP	4.43
XLogP	7.485
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	80.67
RO5 Violation	1