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:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7748

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	142
0.1-0.2	736
0.2-0.3	2743
0.3-0.4	6109
0.4-0.5	9699
0.5-0.6	4463
0.6-0.7	3773
0.7-0.8	2651
0.8-0.85	305
0.85-0.9	165
0.9-0.95	86
0.95-1	18

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC74751
High Similarity	0.9667	NPC26413
High Similarity	0.9659	NPC295643
High Similarity	0.9659	NPC214756
High Similarity	0.9659	NPC272075
High Similarity	0.9655	NPC113989
High Similarity	0.9655	NPC120840
High Similarity	0.956	NPC471966
High Similarity	0.9545	NPC77099
High Similarity	0.9545	NPC4036

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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
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