NPASS drugs

Drug Information

Drug ID:	NPD6801
Drug Name:	FPL-55712
Molecular Formula:	C27H30O9
Canonical SMILES:	CCCc1c(OCC(COc2ccc(c(c2CCC)[O-])C(=O)C)O)ccc2c1oc(cc2=O)C(=O)O
Standard InCHI:	InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)/p-1
Standard InCHIKey:	LMQBMWHHGVZWMR-UHFFFAOYSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6801

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	257
0.1-0.2	1091
0.2-0.3	2360
0.3-0.4	5523
0.4-0.5	7339
0.5-0.6	3301
0.6-0.7	4088
0.7-0.8	3799
0.8-0.85	2128
0.85-0.9	925
0.9-0.95	79
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9388	NPC129650
High Similarity	0.9211	NPC473241
High Similarity	0.9211	NPC304745
High Similarity	0.9211	NPC111341
High Similarity	0.9205	NPC35567
High Similarity	0.9205	NPC243171
High Similarity	0.9205	NPC171651
High Similarity	0.9195	NPC211811
High Similarity	0.9145	NPC293286
High Similarity	0.9145	NPC268193

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Drug Structure

NPD6801 OpenBabel08211710072D 38 40 0 0 1 0 0 0 0 0999 V2000 -5.1962 2.0000 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 -3.4641 -3.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 3 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 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 -5.1962 -1.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 2 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 28 2 0 0 0 0 16 29 1 0 0 0 0 17 25 2 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 21 30 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 27 1 0 0 0 0 24 36 1 0 0 0 0 25 31 1 0 0 0 0 26 36 1 0 0 0 0 27 32 1 0 0 0 0 27 33 2 0 0 0 0 29 37 1 0 0 0 0 32 38 1 0 0 0 0 M CHG 1 31 -1 M END $$$$

External Identifiers

TTD	DIB010354
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	497.18
ALogP	-2.9357
MLogP	3.44
XLogP	4.229
HDA	5
HBD	2
Rotatable Bonds	18
TPSA	142.42
RO5 Violation	1