NPASS drugs

Drug Information

Drug ID:	NPD8055
Drug Name:
Molecular Formula:	C37H40O9
Canonical SMILES:	COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1
Standard InCHI:	"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1"
Standard InCHIKey:	DSDNAKHZNJAGHN-MXTYGGKSSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8055

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	39104
0.1-0.2	161208
0.2-0.3	11287
0.3-0.4	131
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	2
0.8-0.85	5
0.85-0.9	0
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	NPC108191
High Similarity	1.0	NPC93685
High Similarity	1.0	NPC608447
Intermediate Similarity	0.8352	NPC228256
Intermediate Similarity	0.8352	NPC169498
Intermediate Similarity	0.8352	NPC233384
Intermediate Similarity	0.8352	NPC253989
Intermediate Similarity	0.8352	NPC528431
Intermediate Similarity	0.7959	NPC591382
Intermediate Similarity	0.7556	NPC597141

Drug Structure

NPD8055 OpenBabel08211712032D 48 54 0 0 1 0 0 0 0 0999 V2000 -3.4353 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6921 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 0.5727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4743 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -0.1974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7859 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.8460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6139 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5751 2.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.8546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0144 -0.8194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5910 0.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6921 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 -0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 4.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 2.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7859 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.1453 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 -10.1453 0.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 1.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 28 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 25 2 0 0 0 0 15 29 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 22 32 1 0 0 0 0 23 37 1 1 0 0 0 27 33 1 0 0 0 0 27 37 1 6 0 0 0 28 29 2 0 0 0 0 28 38 1 0 0 0 0 29 42 1 0 0 0 0 30 34 1 1 0 0 0 30 37 1 0 0 0 0 31 39 2 0 0 0 0 31 43 1 0 0 0 0 32 34 1 0 0 0 0 32 40 2 0 0 0 0 33 35 1 1 0 0 0 33 44 1 0 0 0 0 34 41 1 1 0 0 0 35 21 1 1 0 0 0 35 45 1 0 0 0 0 36 19 1 1 0 0 0 36 44 1 0 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 46 1 1 0 0 0 38 47 1 0 0 0 0 41 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000956
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5702546
ChEBI
CAS Number

Drug Properties

Molecular Weight	628.27
ALogP	0.9136
MLogP	4.54
XLogP	4.598
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	120.75
RO5 Violation	0