NPASS drugs

Drug Information

Drug ID:	NPD7472
Drug Name:	Hidrosmin
Molecular Formula:	C30H36O16
Canonical SMILES:	OCCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)OC
Standard InCHI:	InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
Standard InCHIKey:	XYFLWVOTXWXNAM-WTNNCJBMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7472

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	319
0.1-0.2	1254
0.2-0.3	2606
0.3-0.4	6128
0.4-0.5	6271
0.5-0.6	3451
0.6-0.7	3469
0.7-0.8	4331
0.8-0.85	1565
0.85-0.9	939
0.9-0.95	405
0.95-1	152

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	0.9937	NPC86008
High Similarity	0.9937	NPC195257
High Similarity	0.9937	NPC209296
High Similarity	0.9815	NPC16194
High Similarity	0.9815	NPC473327
High Similarity	0.9815	NPC476472
High Similarity	0.9815	NPC19108
High Similarity	0.9815	NPC220173
High Similarity	0.9815	NPC198199
High Similarity	0.9815	NPC294815

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Drug Structure

NPD7472 OpenBabel08211712022D 54 58 0 0 1 0 0 0 0 0999 V2000 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 0.5000 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 -6.9282 -0.0000 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 -3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -5.1962 3.0000 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 4.3301 -1.5000 0.0000 C 0 0 1 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 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -3.4641 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 2 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 4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 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 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 H 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 4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 41 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 42 1 0 0 0 0 12 1 1 1 0 0 0 12 23 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 2 0 0 0 0 17 40 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 11 1 6 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 6 0 0 0 24 26 1 0 0 0 0 24 35 1 1 0 0 0 25 27 1 0 0 0 0 25 36 1 1 0 0 0 26 28 1 0 0 0 0 26 37 1 6 0 0 0 27 29 1 0 0 0 0 27 38 1 1 0 0 0 28 30 1 0 0 0 0 28 39 1 1 0 0 0 29 42 1 6 0 0 0 29 43 1 0 0 0 0 30 44 1 6 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 38 53 1 0 0 0 0 39 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001504
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3087722
ChEBI
CAS Number

Drug Properties

Molecular Weight	652.20
ALogP	-5.061
MLogP	3
XLogP	-1.009
HDA	11
HBD	8
Rotatable Bonds	20
TPSA	243.52
RO5 Violation	2