Natural Product: NPC35164

Natural Product ID:  NPC35164
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C30H44O6
Standard InCHIKey:  VTXVCHLLYAKBLO-IXDUNUBMSA-N
Standard InCHI:  InChI=1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1
Canonical SMILES:  CC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H]2O[C@H]3[C@]4(C2)[C@H]1C[C@H]1[C@@H]4[C@](O3)(C)[C@]2(O1)C[C@@H](C(O2)(C)C)C)C
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
NPO19653 Isis hippuris Species Isididae Eukaryota PMID[15974612]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 20 ug/ml PubChem BioAssay data set
NPT83 Cell Line MCF7 Homo sapiens IC50 > 20 ug/ml 18077363
NPT65 Cell Line HepG2 Homo sapiens IC50 > 20 ug/ml 21856049

  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 NPC35164 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
0.9663 High Similarity NPC145553
0.9333 High Similarity NPC21897
0.9032 High Similarity NPC292775
0.8696 High Similarity NPC256104
0.8696 High Similarity NPC122083
0.8696 High Similarity NPC182740
0.8696 High Similarity NPC211845
0.8605 High Similarity NPC471217
0.8605 High Similarity NPC471216
0.8506 High Similarity NPC71541
0.8367 Intermediate Similarity NPC213528
0.8367 Intermediate Similarity NPC244969
0.8352 Intermediate Similarity NPC210658
0.8352 Intermediate Similarity NPC161928
0.8276 Intermediate Similarity NPC477287
0.8261 Intermediate Similarity NPC128475
0.8202 Intermediate Similarity NPC477284
0.82 Intermediate Similarity NPC100078
0.8163 Intermediate Similarity NPC470030
0.8119 Intermediate Similarity NPC306776
0.8119 Intermediate Similarity NPC166079
0.8081 Intermediate Similarity NPC108227
0.8081 Intermediate Similarity NPC475574
0.8081 Intermediate Similarity NPC472081
0.8081 Intermediate Similarity NPC476512
0.8043 Intermediate Similarity NPC474008
0.8041 Intermediate Similarity NPC237071
0.8041 Intermediate Similarity NPC156377
0.8041 Intermediate Similarity NPC238796
0.8041 Intermediate Similarity NPC203434
0.8022 Intermediate Similarity NPC18953
0.8 Intermediate Similarity NPC470611
0.8 Intermediate Similarity NPC134967
0.8 Intermediate Similarity NPC470029
0.8 Intermediate Similarity NPC114700
0.8 Intermediate Similarity NPC310138
0.8 Intermediate Similarity NPC59006
0.7979 Intermediate Similarity NPC20822
0.7978 Intermediate Similarity NPC475456
0.7921 Intermediate Similarity NPC139181
0.7921 Intermediate Similarity NPC476837
0.7921 Intermediate Similarity NPC97260
0.7917 Intermediate Similarity NPC311246
0.7917 Intermediate Similarity NPC167644
0.7895 Intermediate Similarity NPC473542
0.7872 Intermediate Similarity NPC470872
0.7872 Intermediate Similarity NPC221993
0.7865 Intermediate Similarity NPC476176
0.7857 Intermediate Similarity NPC296936
0.7849 Intermediate Similarity NPC215968
0.7849 Intermediate Similarity NPC471411
0.7849 Intermediate Similarity NPC155531
0.7849 Intermediate Similarity NPC471410
0.7849 Intermediate Similarity NPC477283
0.7835 Intermediate Similarity NPC30687
0.7835 Intermediate Similarity NPC477224
0.7835 Intermediate Similarity NPC45959
0.7835 Intermediate Similarity NPC191915
0.7835 Intermediate Similarity NPC151214
0.7835 Intermediate Similarity NPC3538
0.7835 Intermediate Similarity NPC252253
0.7835 Intermediate Similarity NPC175
0.7835 Intermediate Similarity NPC113500
0.7812 Intermediate Similarity NPC5632
0.7812 Intermediate Similarity NPC149966
0.7812 Intermediate Similarity NPC473066
0.7802 Intermediate Similarity NPC286719
0.7802 Intermediate Similarity NPC477286
0.7789 Intermediate Similarity NPC82955
0.7789 Intermediate Similarity NPC472233
0.7789 Intermediate Similarity NPC472234
0.7778 Intermediate Similarity NPC470591
0.7766 Intermediate Similarity NPC110365
0.7766 Intermediate Similarity NPC213658
0.7766 Intermediate Similarity NPC45833
0.7766 Intermediate Similarity NPC62202
0.7755 Intermediate Similarity NPC473067
0.7755 Intermediate Similarity NPC57964
0.7755 Intermediate Similarity NPC473064
0.7755 Intermediate Similarity NPC473065
0.7755 Intermediate Similarity NPC94582
0.7742 Intermediate Similarity NPC235402
0.7742 Intermediate Similarity NPC290612
0.7742 Intermediate Similarity NPC266651
0.7732 Intermediate Similarity NPC88962
0.7732 Intermediate Similarity NPC144790
0.7732 Intermediate Similarity NPC149400
0.7723 Intermediate Similarity NPC476838
0.7723 Intermediate Similarity NPC476839
0.7723 Intermediate Similarity NPC477225
0.7717 Intermediate Similarity NPC474284
0.7717 Intermediate Similarity NPC477285
0.7717 Intermediate Similarity NPC474346
0.7717 Intermediate Similarity NPC474253
0.7717 Intermediate Similarity NPC111582
0.7717 Intermediate Similarity NPC213737
0.7717 Intermediate Similarity NPC475820
0.7708 Intermediate Similarity NPC279329
0.7692 Intermediate Similarity NPC190940
0.7684 Intermediate Similarity NPC281004
0.7677 Intermediate Similarity NPC304011
0.7677 Intermediate Similarity NPC142264
0.7677 Intermediate Similarity NPC139271
0.7677 Intermediate Similarity NPC476510
0.7677 Intermediate Similarity NPC252056
0.7653 Intermediate Similarity NPC473774
0.7653 Intermediate Similarity NPC179859
0.7653 Intermediate Similarity NPC312678
0.7653 Intermediate Similarity NPC131693
0.7653 Intermediate Similarity NPC475436
0.7653 Intermediate Similarity NPC291547
0.7653 Intermediate Similarity NPC253268
0.7653 Intermediate Similarity NPC473851
0.7653 Intermediate Similarity NPC174024
0.7653 Intermediate Similarity NPC24960
0.7629 Intermediate Similarity NPC210759
0.7629 Intermediate Similarity NPC307167
0.7629 Intermediate Similarity NPC229801
0.7629 Intermediate Similarity NPC36372
0.7629 Intermediate Similarity NPC293609
0.7609 Intermediate Similarity NPC2096
0.7609 Intermediate Similarity NPC208912
0.7609 Intermediate Similarity NPC296734
0.7604 Intermediate Similarity NPC473472
0.7604 Intermediate Similarity NPC228059
0.7604 Intermediate Similarity NPC102725
0.76 Intermediate Similarity NPC233649
0.76 Intermediate Similarity NPC477223
0.76 Intermediate Similarity NPC477222
0.76 Intermediate Similarity NPC210157
0.76 Intermediate Similarity NPC470028
0.7582 Intermediate Similarity NPC474714
0.7579 Intermediate Similarity NPC472396
0.7579 Intermediate Similarity NPC140446
0.7579 Intermediate Similarity NPC43912
0.7576 Intermediate Similarity NPC215570
0.7576 Intermediate Similarity NPC474399
0.7556 Intermediate Similarity NPC471045
0.7553 Intermediate Similarity NPC273290
0.7553 Intermediate Similarity NPC232044
0.7551 Intermediate Similarity NPC48339
0.7551 Intermediate Similarity NPC475307
0.7551 Intermediate Similarity NPC250393
0.7551 Intermediate Similarity NPC477451
0.7551 Intermediate Similarity NPC177834
0.7551 Intermediate Similarity NPC472232
0.7551 Intermediate Similarity NPC277774
0.7551 Intermediate Similarity NPC477547
0.7551 Intermediate Similarity NPC141769
0.7551 Intermediate Similarity NPC234352
0.7551 Intermediate Similarity NPC249204
0.7551 Intermediate Similarity NPC472231
0.7551 Intermediate Similarity NPC297348
0.7551 Intermediate Similarity NPC325828
0.7527 Intermediate Similarity NPC470070
0.7526 Intermediate Similarity NPC223143
0.7526 Intermediate Similarity NPC65550
0.7525 Intermediate Similarity NPC473638
0.7523 Intermediate Similarity NPC79193
0.75 Intermediate Similarity NPC201607
0.75 Intermediate Similarity NPC475765
0.75 Intermediate Similarity NPC475785
0.75 Intermediate Similarity NPC121453
0.75 Intermediate Similarity NPC56777
0.75 Intermediate Similarity NPC476728
0.75 Intermediate Similarity NPC116683
0.7475 Intermediate Similarity NPC305418
0.7475 Intermediate Similarity NPC291203
0.7475 Intermediate Similarity NPC471464
0.7475 Intermediate Similarity NPC473503
0.7475 Intermediate Similarity NPC309866
0.7475 Intermediate Similarity NPC217205
0.7475 Intermediate Similarity NPC222731
0.7475 Intermediate Similarity NPC264101
0.7475 Intermediate Similarity NPC294686
0.7474 Intermediate Similarity NPC103782
0.7474 Intermediate Similarity NPC114378
0.7474 Intermediate Similarity NPC131365
0.7455 Intermediate Similarity NPC475490
0.7449 Intermediate Similarity NPC473830
0.7449 Intermediate Similarity NPC204881
0.7449 Intermediate Similarity NPC475878
0.7449 Intermediate Similarity NPC473637
0.7449 Intermediate Similarity NPC476668
0.7447 Intermediate Similarity NPC227260
0.7447 Intermediate Similarity NPC474156
0.7426 Intermediate Similarity NPC475207
0.7426 Intermediate Similarity NPC266417
0.7426 Intermediate Similarity NPC472273
0.7426 Intermediate Similarity NPC274200
0.7426 Intermediate Similarity NPC476112
0.7426 Intermediate Similarity NPC307534
0.7423 Intermediate Similarity NPC131466
0.7419 Intermediate Similarity NPC475388
0.7419 Intermediate Similarity NPC154043
0.7419 Intermediate Similarity NPC202688
0.7419 Intermediate Similarity NPC60018
0.74 Intermediate Similarity NPC473610
0.74 Intermediate Similarity NPC92196
0.74 Intermediate Similarity NPC206003

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC35164 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
0.7551 Intermediate Similarity NPD8171 Discontinued
0.7391 Intermediate Similarity NPD6928 Phase 2
0.717 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.687 Remote Similarity NPD7328 Approved
0.687 Remote Similarity NPD7327 Approved
0.681 Remote Similarity NPD7516 Approved
0.6752 Remote Similarity NPD8377 Approved
0.6752 Remote Similarity NPD8294 Approved
0.6697 Remote Similarity NPD4057 Clinical (unspecified phase)
0.6697 Remote Similarity NPD4056 Clinical (unspecified phase)
0.6695 Remote Similarity NPD8379 Approved
0.6695 Remote Similarity NPD8033 Approved
0.6695 Remote Similarity NPD8380 Approved
0.6695 Remote Similarity NPD8296 Approved
0.6695 Remote Similarity NPD8335 Approved
0.6695 Remote Similarity NPD8378 Approved
0.6632 Remote Similarity NPD6697 Approved
0.6632 Remote Similarity NPD6115 Approved
0.6632 Remote Similarity NPD6118 Approved
0.6632 Remote Similarity NPD6114 Approved
0.6593 Remote Similarity NPD2687 Approved
0.6593 Remote Similarity NPD2686 Approved
0.6593 Remote Similarity NPD2254 Approved
0.6574 Remote Similarity NPD1700 Approved
0.6571 Remote Similarity NPD7991 Discontinued
0.6526 Remote Similarity NPD6116 Phase 1
0.6522 Remote Similarity NPD5777 Approved
0.6522 Remote Similarity NPD8133 Approved
0.6504 Remote Similarity NPD7736 Approved
0.6484 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6475 Remote Similarity NPD7507 Approved
0.6465 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6465 Remote Similarity NPD3669 Approved
0.6429 Remote Similarity NPD1779 Approved
0.6429 Remote Similarity NPD1780 Approved
0.6423 Remote Similarity NPD8293 Discontinued
0.6421 Remote Similarity NPD6117 Approved
0.6364 Remote Similarity NPD6370 Approved
0.632 Remote Similarity NPD7319 Approved
0.629 Remote Similarity NPD7078 Approved
0.6281 Remote Similarity NPD7503 Approved
0.6271 Remote Similarity NPD6940 Discontinued
0.626 Remote Similarity NPD7492 Approved
0.6211 Remote Similarity NPD1810 Approved
0.6211 Remote Similarity NPD1811 Approved
0.6211 Remote Similarity NPD6113 Clinical (unspecified phase)
0.621 Remote Similarity NPD6616 Approved
0.6198 Remote Similarity NPD6059 Approved
0.6198 Remote Similarity NPD6054 Approved
0.6195 Remote Similarity NPD6008 Approved
0.6146 Remote Similarity NPD3702 Approved
0.614 Remote Similarity NPD6412 Phase 2
0.6064 Remote Similarity NPD4787 Phase 1
0.6034 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6016 Approved
0.6016 Remote Similarity NPD6015 Approved
0.5981 Remote Similarity NPD8035 Phase 2
0.5981 Remote Similarity NPD8034 Phase 2
0.5968 Remote Similarity NPD5988 Approved
0.595 Remote Similarity NPD6009 Approved
0.5946 Remote Similarity NPD7638 Approved
0.592 Remote Similarity NPD6067 Discontinued
0.5895 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5893 Remote Similarity NPD7640 Approved
0.5893 Remote Similarity NPD7639 Approved
0.5882 Remote Similarity NPD6882 Approved
0.5833 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5833 Remote Similarity NPD4809 Clinical (unspecified phase)
0.582 Remote Similarity NPD8295 Clinical (unspecified phase)
0.5818 Remote Similarity NPD6356 Clinical (unspecified phase)
0.5816 Remote Similarity NPD3703 Phase 2
0.5812 Remote Similarity NPD7320 Approved
0.5794 Remote Similarity NPD6051 Approved
0.5789 Remote Similarity NPD7632 Discontinued
0.5776 Remote Similarity NPD7128 Approved
0.5776 Remote Similarity NPD6402 Approved
0.5776 Remote Similarity NPD6675 Approved
0.5776 Remote Similarity NPD5739 Approved
0.575 Remote Similarity NPD8297 Approved
0.5736 Remote Similarity NPD6033 Approved
0.5729 Remote Similarity NPD4244 Approved
0.5729 Remote Similarity NPD4245 Approved
0.5714 Remote Similarity NPD7520 Clinical (unspecified phase)
0.5702 Remote Similarity NPD4632 Approved
0.5686 Remote Similarity NPD7525 Registered
0.5684 Remote Similarity NPD5360 Phase 3
0.5684 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5684 Remote Similarity NPD229 Approved
0.568 Remote Similarity NPD6319 Approved
0.5678 Remote Similarity NPD6686 Approved
0.5678 Remote Similarity NPD6881 Approved
0.5678 Remote Similarity NPD6899 Approved
0.567 Remote Similarity NPD6081 Approved
0.566 Remote Similarity NPD8308 Discontinued
0.563 Remote Similarity NPD6372 Approved
0.563 Remote Similarity NPD6373 Approved
0.5625 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3698 Phase 2
0.5603 Remote Similarity NPD7625 Phase 1

Structure

External Identifiers

PubChem CID   44584014
ChEMBL   CHEMBL499572
ZINC  

Physicochemical Properties

Molecular Weight:  500.31
ALogP:  0.4876
MLogP:  4.1
XLogP:  5.728
# Rotatable Bonds:  8
Polar Surface Area:  63.22
# H-Bond Aceptor:  6
# H-Bond Donor:  0
# Rings:  8
# Heavy Atoms:  36

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs