NPASS Natural Product

Natural Product: NPC164384

Natural Product ID:	NPC164384
Common Name:	Hirtellanine B
IUPAC Name:
Synonyms:	Hirtellanine B
Molecular Formula:	C21H16O7
Standard InCHIKey:	HNORCYMXOCSMNP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(18(9)25-3)19-16(20(24)27-15)10-6-11(22)12(23)7-13(10)26-19/h4-8,22-23H,1-3H3
Canonical SMILES:	COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)cc(c(c3)O)O)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota				PMID[19481938]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	IC50	=	3000	nM	19459643
NPT2	Others	Unspecified	Ratio CC50/IC50	=	2.76		19459643
NPT2	Others	Unspecified	IC50	=	9550	nM	19459643
NPT2	Others	Unspecified	Ratio CC50/IC50	=	8.77		17081761

Showing 1 to 4 of 4 entries

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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 NPC164384 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	323
0.1-0.2	1382
0.2-0.3	2648
0.3-0.4	6377
0.4-0.5	6604
0.5-0.6	2950
0.6-0.7	3961
0.7-0.8	4186
0.8-0.85	1848
0.85-0.9	581
0.9-0.95	23
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8706	High Similarity	NPC108433
0.8706	High Similarity	NPC472277
0.8706	High Similarity	NPC259757
0.8706	High Similarity	NPC300053
0.8706	High Similarity	NPC473286

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 NPC164384 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	326
0.1-0.2	919
0.2-0.3	1706
0.3-0.4	2603
0.4-0.5	1995
0.5-0.6	1082
0.6-0.7	354
0.7-0.8	139
0.8-0.85	34
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6884	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD4361	Phase 2
0.6885	Remote Similarity	NPD5761	Phase 2
0.6885	Remote Similarity	NPD5760	Phase 2
0.6886	Remote Similarity	NPD2798	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC164384 OpenBabel07101719132D 28 32 0 0 0 0 0 0 0 0999 V2000 1.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 3.8917 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6556 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 3.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 3.0827 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 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 -1.7321 2.0000 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 -4.3301 0.5000 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 -7.6501 2.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8366 4.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 -3.6720 2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45270450
ChEMBL	CHEMBL564727
ZINC

Physicochemical Properties

Molecular Weight:	380.09
ALogP:	-0.3098
MLogP:	3
XLogP:	2.374
# Rotatable Bonds:	6
Polar Surface Area:	98.36
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	28

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