Natural Product: NPC475384

Natural Product ID:  NPC475384
Common Name:   Petrocortyne H
IUPAC Name:   (3R,4E,14R,21Z,26E,43Z)-hexatetraconta-4,21,26,43-tetraen-1,12,15,45-tetrayne-3,14,28-triol
Synonyms:   Petrocortyne H
Molecular Formula:   C46H70O3
Standard InCHIKey:  QGGNXNCVFAAWBQ-GCXPQEBYSA-N
Standard InCHI:  InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-16-19-25-30-35-40-45(48)41-36-31-26-20-17-15-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,15,17,34,36,39,41,44-49H,7-14,16,18-33,35,40H2/b6-5-,17-15-,39-34+,41-36+/t44-,45?,46-/m0/s1
Canonical SMILES:  C#C/C=CCCCCCCCCCCCCCCC(/C=C/CCC/C=CCCCCC#C[C@@H](C#CCCCCCC/C=C/[C@H](C#C)O)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO30927 Petrosia Genus Petrosiidae Eukaryota PMID[9784165]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT545 Individual Protein Phospholipase A2 group 1B Homo sapiens Inhibition = 32 % PubChem BioAssay data set
NPT111 Cell Line K562 Homo sapiens LC50 = 11000 nM 24901800

  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 NPC475384 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC161838
1.0 High Similarity NPC470966
1.0 High Similarity NPC470967
1.0 High Similarity NPC470969
1.0 High Similarity NPC471960
1.0 High Similarity NPC470968
1.0 High Similarity NPC473847
1.0 High Similarity NPC477661
0.9811 High Similarity NPC470970
0.9808 High Similarity NPC477726
0.9808 High Similarity NPC473910
0.9808 High Similarity NPC475353
0.9808 High Similarity NPC473735
0.9808 High Similarity NPC477725
0.9808 High Similarity NPC473721
0.9808 High Similarity NPC473896
0.9808 High Similarity NPC473725
0.9615 High Similarity NPC473532
0.9423 High Similarity NPC26102
0.9423 High Similarity NPC477724
0.9423 High Similarity NPC187361
0.9245 High Similarity NPC49059
0.9245 High Similarity NPC256209
0.9038 High Similarity NPC471959
0.9038 High Similarity NPC170776
0.9038 High Similarity NPC256656
0.9038 High Similarity NPC165447
0.9038 High Similarity NPC224148
0.9038 High Similarity NPC475477
0.9038 High Similarity NPC89824
0.9038 High Similarity NPC294278
0.9038 High Similarity NPC329608
0.9038 High Similarity NPC129263
0.9038 High Similarity NPC477723
0.9038 High Similarity NPC9273
0.9038 High Similarity NPC76198
0.9038 High Similarity NPC197272
0.8966 High Similarity NPC470965
0.8846 High Similarity NPC477727
0.8846 High Similarity NPC199286
0.8846 High Similarity NPC471281
0.8793 High Similarity NPC475984
0.8704 High Similarity NPC34577
0.8679 High Similarity NPC55383
0.8679 High Similarity NPC151782
0.8654 High Similarity NPC471276
0.8654 High Similarity NPC471275
0.8654 High Similarity NPC125122
0.8654 High Similarity NPC471280
0.8545 High Similarity NPC110732
0.8545 High Similarity NPC48058
0.8491 Intermediate Similarity NPC72699
0.8491 Intermediate Similarity NPC249670
0.8491 Intermediate Similarity NPC473913
0.8491 Intermediate Similarity NPC474642
0.8302 Intermediate Similarity NPC31194
0.8302 Intermediate Similarity NPC153538
0.8302 Intermediate Similarity NPC85079
0.8302 Intermediate Similarity NPC248884
0.8269 Intermediate Similarity NPC124183
0.8269 Intermediate Similarity NPC35141
0.8246 Intermediate Similarity NPC311648
0.8246 Intermediate Similarity NPC470964
0.8103 Intermediate Similarity NPC48968
0.8103 Intermediate Similarity NPC594
0.8095 Intermediate Similarity NPC473752
0.807 Intermediate Similarity NPC470963
0.807 Intermediate Similarity NPC474513
0.807 Intermediate Similarity NPC146551
0.807 Intermediate Similarity NPC152668
0.8036 Intermediate Similarity NPC474496
0.8033 Intermediate Similarity NPC29697
0.8 Intermediate Similarity NPC474495
0.8 Intermediate Similarity NPC71053
0.8 Intermediate Similarity NPC59408
0.8 Intermediate Similarity NPC473672
0.8 Intermediate Similarity NPC93639
0.7925 Intermediate Similarity NPC19834
0.7925 Intermediate Similarity NPC55063
0.7885 Intermediate Similarity NPC101616
0.7869 Intermediate Similarity NPC66460
0.7869 Intermediate Similarity NPC271282
0.7869 Intermediate Similarity NPC325929
0.7833 Intermediate Similarity NPC473652
0.7818 Intermediate Similarity NPC328784
0.7818 Intermediate Similarity NPC291437
0.7759 Intermediate Similarity NPC474644
0.7759 Intermediate Similarity NPC471239
0.7736 Intermediate Similarity NPC269074
0.7736 Intermediate Similarity NPC76976
0.7636 Intermediate Similarity NPC302310
0.7627 Intermediate Similarity NPC474643
0.7627 Intermediate Similarity NPC473865
0.7619 Intermediate Similarity NPC470320
0.7619 Intermediate Similarity NPC226592
0.7593 Intermediate Similarity NPC157096
0.7581 Intermediate Similarity NPC168407
0.7581 Intermediate Similarity NPC477829
0.7547 Intermediate Similarity NPC108195
0.7544 Intermediate Similarity NPC142092
0.7541 Intermediate Similarity NPC122239
0.75 Intermediate Similarity NPC149668
0.75 Intermediate Similarity NPC193975
0.7419 Intermediate Similarity NPC471278
0.7377 Intermediate Similarity NPC226848
0.7358 Intermediate Similarity NPC252978
0.7273 Intermediate Similarity NPC180575
0.7231 Intermediate Similarity NPC136164
0.7231 Intermediate Similarity NPC255863
0.7231 Intermediate Similarity NPC308844
0.7231 Intermediate Similarity NPC245947
0.7213 Intermediate Similarity NPC474577
0.717 Intermediate Similarity NPC304151
0.717 Intermediate Similarity NPC46248
0.717 Intermediate Similarity NPC249801
0.7167 Intermediate Similarity NPC317899
0.7143 Intermediate Similarity NPC327112
0.7115 Intermediate Similarity NPC103236
0.7115 Intermediate Similarity NPC27444
0.7115 Intermediate Similarity NPC329762
0.7091 Intermediate Similarity NPC276825
0.7091 Intermediate Similarity NPC140501
0.7059 Intermediate Similarity NPC103712
0.7059 Intermediate Similarity NPC291196
0.7015 Intermediate Similarity NPC26500
0.7015 Intermediate Similarity NPC99619
0.6984 Remote Similarity NPC475931
0.6984 Remote Similarity NPC474267
0.6935 Remote Similarity NPC212730
0.6935 Remote Similarity NPC44542
0.6935 Remote Similarity NPC265551
0.6935 Remote Similarity NPC472445
0.6923 Remote Similarity NPC471282
0.6897 Remote Similarity NPC474460
0.6897 Remote Similarity NPC473768
0.6885 Remote Similarity NPC227135
0.6875 Remote Similarity NPC243532
0.6833 Remote Similarity NPC217188
0.6833 Remote Similarity NPC284224
0.6833 Remote Similarity NPC61177
0.6825 Remote Similarity NPC181872
0.6825 Remote Similarity NPC469373
0.6818 Remote Similarity NPC300593
0.6812 Remote Similarity NPC470436
0.6769 Remote Similarity NPC201939
0.6769 Remote Similarity NPC321838
0.6765 Remote Similarity NPC73603
0.6765 Remote Similarity NPC259299
0.6727 Remote Similarity NPC116934
0.6724 Remote Similarity NPC475153
0.6719 Remote Similarity NPC222852
0.6716 Remote Similarity NPC318420
0.6716 Remote Similarity NPC326268
0.6667 Remote Similarity NPC471279
0.6667 Remote Similarity NPC477422
0.6667 Remote Similarity NPC52012
0.6667 Remote Similarity NPC35756
0.6667 Remote Similarity NPC224532
0.6667 Remote Similarity NPC471277
0.6667 Remote Similarity NPC473508
0.6667 Remote Similarity NPC288086
0.6667 Remote Similarity NPC305698
0.6667 Remote Similarity NPC55068
0.6667 Remote Similarity NPC473705
0.6618 Remote Similarity NPC267027
0.6615 Remote Similarity NPC252851
0.6615 Remote Similarity NPC240506
0.6615 Remote Similarity NPC299730
0.6615 Remote Similarity NPC154908
0.6615 Remote Similarity NPC158368
0.6615 Remote Similarity NPC226872
0.6615 Remote Similarity NPC328311
0.6615 Remote Similarity NPC99487
0.6613 Remote Similarity NPC281590
0.6613 Remote Similarity NPC329686
0.6613 Remote Similarity NPC52264
0.6613 Remote Similarity NPC54766
0.6604 Remote Similarity NPC15934
0.6604 Remote Similarity NPC306850
0.6571 Remote Similarity NPC239373
0.6571 Remote Similarity NPC74722
0.6571 Remote Similarity NPC329989
0.6571 Remote Similarity NPC304690
0.6571 Remote Similarity NPC143396
0.6571 Remote Similarity NPC471560
0.6567 Remote Similarity NPC309300
0.6562 Remote Similarity NPC23418
0.6562 Remote Similarity NPC155025
0.6552 Remote Similarity NPC471958
0.6545 Remote Similarity NPC213538
0.6545 Remote Similarity NPC256766
0.6545 Remote Similarity NPC206906
0.6538 Remote Similarity NPC216416
0.6528 Remote Similarity NPC470435
0.6528 Remote Similarity NPC329890
0.6522 Remote Similarity NPC114651
0.6515 Remote Similarity NPC113293
0.6515 Remote Similarity NPC328776
0.6515 Remote Similarity NPC225342
0.6515 Remote Similarity NPC320305

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC475384 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7143 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD4265 Approved
0.6667 Remote Similarity NPD3210 Clinical (unspecified phase)
0.6567 Remote Similarity NPD3197 Phase 1
0.6351 Remote Similarity NPD8264 Approved
0.6349 Remote Similarity NPD342 Phase 1
0.6329 Remote Similarity NPD5332 Approved
0.6329 Remote Similarity NPD5331 Approved
0.6286 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6269 Remote Similarity NPD368 Approved
0.619 Remote Similarity NPD3196 Approved
0.619 Remote Similarity NPD3194 Approved
0.619 Remote Similarity NPD3195 Phase 2
0.619 Remote Similarity NPD4266 Approved
0.6104 Remote Similarity NPD4271 Approved
0.6104 Remote Similarity NPD4268 Approved
0.6032 Remote Similarity NPD3172 Approved
0.6027 Remote Similarity NPD3212 Clinical (unspecified phase)
0.5949 Remote Similarity NPD4820 Approved
0.5949 Remote Similarity NPD4821 Approved
0.5949 Remote Similarity NPD4819 Approved
0.5949 Remote Similarity NPD5790 Clinical (unspecified phase)
0.5949 Remote Similarity NPD4822 Approved
0.5897 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5897 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5875 Remote Similarity NPD4790 Discontinued
0.5875 Remote Similarity NPD6898 Phase 1
0.5867 Remote Similarity NPD4732 Discontinued
0.5833 Remote Similarity NPD7750 Discontinued
0.5833 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5821 Remote Similarity NPD585 Clinical (unspecified phase)
0.5802 Remote Similarity NPD4270 Approved
0.5802 Remote Similarity NPD4269 Approved
0.5783 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5758 Remote Similarity NPD4219 Approved
0.575 Remote Similarity NPD7332 Phase 2
0.575 Remote Similarity NPD4252 Approved
0.575 Remote Similarity NPD7514 Phase 3
0.5732 Remote Similarity NPD7154 Phase 3
0.5732 Remote Similarity NPD5362 Discontinued
0.5714 Remote Similarity NPD29 Approved
0.5714 Remote Similarity NPD28 Approved
0.5696 Remote Similarity NPD7145 Approved
0.5679 Remote Similarity NPD6902 Approved
0.5667 Remote Similarity NPD39 Approved
0.5645 Remote Similarity NPD3173 Approved
0.5625 Remote Similarity NPD6929 Approved
0.5625 Remote Similarity NPD6683 Phase 2
0.56 Remote Similarity NPD7143 Approved
0.56 Remote Similarity NPD7144 Approved

Structure

External Identifiers

PubChem CID   10580326
ChEMBL   CHEMBL504635
ZINC  

Physicochemical Properties

Molecular Weight:  670.53
ALogP:  -1.3075
MLogP:  6.19
XLogP:  15.895
# Rotatable Bonds:  34
Polar Surface Area:  60.69
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  49

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs