NPASS drugs

Drug Information

Drug ID:	NPD4754
Drug Name:	Tixocortol
Molecular Formula:	C21H30O4S
Canonical SMILES:	SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:	YWDBSCORAARPPF-VWUMJDOOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4754

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	125
0.1-0.2	868
0.2-0.3	3674
0.3-0.4	8755
0.4-0.5	7913
0.5-0.6	4339
0.6-0.7	3930
0.7-0.8	1164
0.8-0.85	111
0.85-0.9	9
0.9-0.95	2
0.95-1	0

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9271	NPC18509
High Similarity	0.9082	NPC144956
High Similarity	0.8947	NPC168027
High Similarity	0.8947	NPC185936
High Similarity	0.8632	NPC328539
High Similarity	0.8586	NPC192428
High Similarity	0.8571	NPC111015
High Similarity	0.8558	NPC44063
High Similarity	0.8542	NPC310010
High Similarity	0.8542	NPC326627

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4754 OpenBabel08211705272D 29 32 0 0 1 0 0 0 0 0999 V2000 3.3772 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -2.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 -1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -3.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 1.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -2.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.9485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8447 -1.4614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5329 -0.4867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3775 -1.9481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 -0.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9402 -3.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 0.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 2.2279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 0.9749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 0.1854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 2.5294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 19 1 0 0 0 0 13 22 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 6 0 0 0 16 18 1 0 0 0 0 16 23 1 6 0 0 0 17 24 2 0 0 0 0 18 19 1 6 0 0 0 19 1 1 6 0 0 0 20 21 1 1 0 0 0 21 17 1 6 0 0 0 21 25 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09091
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	63560
CAS Number	61951-99-3

Drug Properties

Molecular Weight	378.19
ALogP	-0.1503
MLogP	3.22
XLogP	1.305
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	113.4
RO5 Violation	0