NPASS Natural Product

Natural Product: NPC180351

Natural Product ID:	NPC180351
Common Name:	3-O-Angeloylhamaudol
IUPAC Name:	[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
Synonyms:	3-O-Angeloylhamaudol
Molecular Formula:	C20H22O6
Standard InCHIKey:	GLVOOJKVWKZSGR-DIEDAUMRSA-N
Standard InCHI:	InChI=1S/C20H22O6/c1-6-10(2)19(23)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)22)13(21)7-11(3)24-15/h6-7,9,16,22H,8H2,1-5H3/b10-6-/t16-/m0/s1
Canonical SMILES:	C/C=C(C(=O)O[C@H]1Cc2c(OC1(C)C)cc1c(c2O)c(=O)cc(o1)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
NPO24768	Sphallerocarpus gracilis	Species	Apiaceae	Eukaryota				TCMID*
NPO29710	Saposhnikoviae radix	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Activity	=	104.8	%	26508549
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Activity	=	97.8	%	26508549

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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 NPC180351 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	247
0.1-0.2	1063
0.2-0.3	2179
0.3-0.4	4789
0.4-0.5	7601
0.5-0.6	3646
0.6-0.7	3670
0.7-0.8	3898
0.8-0.85	2174
0.85-0.9	1276
0.9-0.95	342
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.9116	High Similarity	NPC473013
0.9116	High Similarity	NPC131568
0.9116	High Similarity	NPC87486
0.9116	High Similarity	NPC131579
0.9122	High Similarity	NPC104406

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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 NPC180351 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	831
0.2-0.3	1630
0.3-0.4	2384
0.4-0.5	2077
0.5-0.6	1248
0.6-0.7	476
0.7-0.8	173
0.8-0.85	57
0.85-0.9	18
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7205	Intermediate Similarity	NPD7003	Approved
0.7208	Intermediate Similarity	NPD4625	Phase 3
0.7216	Intermediate Similarity	NPD3823	Discontinued
0.7235	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7893	Clinical (unspecified phase)

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Structure

CID180351 OpenBabel06191715552D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.5981 3.5000 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 5.1962 -0.0000 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 -1.3660 -0.3660 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 4.3301 1.5000 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 1.7321 0.0000 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 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 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 -0.8660 1.5000 0.0000 C 0 0 1 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 -2.5981 1.5000 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 3.4641 3.0000 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 -2.5981 0.5000 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 -1.7321 2.0000 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 6 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 1 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	56643444
ChEMBL	CHEMBL2059289
ZINC

Physicochemical Properties

Molecular Weight:	358.14
ALogP:	1.1902
MLogP:	3
XLogP:	2.715
# Rotatable Bonds:	9
Polar Surface Area:	82.06
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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