NPASS Natural Product

Natural Product: NPC18211

Natural Product ID:	NPC18211
Common Name:	Neoisostegane
IUPAC Name:
Synonyms:	Neoisostegane
Molecular Formula:	C23H26O7
Standard InCHIKey:	UAFHDDGMOVOBAW-DZGCQCFKSA-N
Standard InCHI:	InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1
Canonical SMILES:	COc1cc2C[C@H]3COC(=O)[C@@H]3Cc3c(c2cc1OC)cc(OC)c(c3OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10276	Physochlaina physaloides	Species	Solanaceae	Eukaryota	TCMID*
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	TCMID*
NPO22886	Steganotaenia araliacea	Species	Apiaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	=	6.6	ug/ml	6208342

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Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC18211 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	1174
0.2-0.3	2160
0.3-0.4	5339
0.4-0.5	7866
0.5-0.6	2660
0.6-0.7	5108
0.7-0.8	5799
0.8-0.85	402
0.85-0.9	100
0.9-0.95	13
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8344	Intermediate Similarity	NPC288149
0.8344	Intermediate Similarity	NPC239890
0.8345	Intermediate Similarity	NPC285725
0.8345	Intermediate Similarity	NPC50683
0.8345	Intermediate Similarity	NPC88297

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC18211 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	910
0.2-0.3	1475
0.3-0.4	2644
0.4-0.5	1986
0.5-0.6	1141
0.6-0.7	572
0.7-0.8	150
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6909	Remote Similarity	NPD7028	Phase 2
0.6913	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD4359	Approved
0.6913	Remote Similarity	NPD4749	Approved
0.6914	Remote Similarity	NPD5401	Approved

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Structure

CID18211 OpenBabel06191715342D 30 33 0 0 1 0 0 0 0 0999 V2000 -1.4417 -6.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 -5.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6129 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -0.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -3.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -1.4417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4417 -3.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -0.7346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1488 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -4.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -4.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8808 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 1.0474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -5.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -5.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -2.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 -0.9417 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 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 6 1 6 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 8 1 1 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	442918
ChEMBL	CHEMBL483208
ZINC

Physicochemical Properties

Molecular Weight:	414.17
ALogP:	-0.1469
MLogP:	3.22
XLogP:	2.177
# Rotatable Bonds:	10
Polar Surface Area:	72.45
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	30

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