NPASS drugs

Drug Information

Drug ID:	NPD4247
Drug Name:
Molecular Formula:	C20H32O4
Canonical SMILES:	CCCCC/C=CC[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
Standard InCHI:	InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
Standard InCHIKey:	VNYSSYRCGWBHLG-AMOLWHMGSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4247

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	74
0.1-0.2	934
0.2-0.3	4362
0.3-0.4	12288
0.4-0.5	8010
0.5-0.6	4161
0.6-0.7	931
0.7-0.8	108
0.8-0.85	13
0.85-0.9	2
0.9-0.95	2
0.95-1	5

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	NPC49863
High Similarity	0.9839	NPC328653
High Similarity	0.9677	NPC323477
High Similarity	0.9677	NPC323045
High Similarity	0.9677	NPC317881
High Similarity	0.9365	NPC320642
High Similarity	0.9254	NPC325627
High Similarity	0.873	NPC327112
High Similarity	0.8571	NPC329249
Intermediate Similarity	0.8485	NPC255863

Showing 1 to 10 of 200 entries

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Drug Structure

NPD4247 OpenBabel08211704332D 27 26 0 0 1 0 0 0 0 0999 V2000 11.2583 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 6.0622 5.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 2 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 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 13 1 1 0 0 0 18 21 1 0 0 0 0 19 15 1 1 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001923
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5280492
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.23
ALogP	-0.2327
MLogP	3.22
XLogP	4.499
HDA	4
HBD	3
Rotatable Bonds	18
TPSA	77.76
RO5 Violation	1