Natural Product: NPC323445

Natural Product ID:  NPC323445
Common Name:   (1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene
IUPAC Name:   (1R,3aR,4E,6R,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene
Synonyms:   (1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene
Molecular Formula:   C20H32
Standard InCHIKey:  DQSHCYDPVQKJSC-IAGGUBJBSA-N
Standard InCHI:  InChI=1S/C20H32/c1-15(2)18-12-14-20(5)13-11-17(4)8-6-7-16(3)9-10-19(18)20/h7,11,13,17-19H,1,6,8-10,12,14H2,2-5H3/b13-11+,16-7+/t17-,18+,19+,20+/m1/s1
Canonical SMILES:  C[C@@H]1CC/C=C(C)/CC[C@@H]2[C@](/C=C/1)(C)CC[C@H]2C(=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
NPO31140 Dilophus spiralis Species Dictyotaceae Eukaryota at a depth of 0.1-1 m, Elafonissos Island (36°30' N, 22°58' E), south of Peloponnese, Greece 2004-APR PMID[21190330]
NPO31140 Dilophus spiralis Species Dictyotaceae Eukaryota Elafonissos Island (GPS coordinates 36°30' N, 22°58' E), south of Peloponnese, Greece 2004-APR PMID[21190330]
NPO31140 Dilophus spiralis Species Dictyotaceae Eukaryota PMID[21190330]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 128 ug/ml 21190330

  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 NPC323445 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
0.9767 High Similarity NPC49088
0.8511 High Similarity NPC178644
0.8222 Intermediate Similarity NPC473912
0.8125 Intermediate Similarity NPC124851
0.8077 Intermediate Similarity NPC470893
0.7963 Intermediate Similarity NPC469769
0.78 Intermediate Similarity NPC200129
0.7778 Intermediate Similarity NPC246165
0.7736 Intermediate Similarity NPC123194
0.7679 Intermediate Similarity NPC323153
0.7674 Intermediate Similarity NPC92224
0.766 Intermediate Similarity NPC51762
0.766 Intermediate Similarity NPC60556
0.766 Intermediate Similarity NPC23145
0.766 Intermediate Similarity NPC109813
0.766 Intermediate Similarity NPC166362
0.766 Intermediate Similarity NPC90506
0.766 Intermediate Similarity NPC227670
0.766 Intermediate Similarity NPC86538
0.766 Intermediate Similarity NPC141777
0.766 Intermediate Similarity NPC90803
0.766 Intermediate Similarity NPC474118
0.76 Intermediate Similarity NPC22765
0.76 Intermediate Similarity NPC17518
0.75 Intermediate Similarity NPC5698
0.75 Intermediate Similarity NPC248411
0.7455 Intermediate Similarity NPC55004
0.7455 Intermediate Similarity NPC230823
0.7455 Intermediate Similarity NPC49575
0.7455 Intermediate Similarity NPC267626
0.7447 Intermediate Similarity NPC177470
0.7368 Intermediate Similarity NPC252809
0.7347 Intermediate Similarity NPC86683
0.7347 Intermediate Similarity NPC229403
0.7347 Intermediate Similarity NPC296337
0.7333 Intermediate Similarity NPC266298
0.7321 Intermediate Similarity NPC472830
0.7255 Intermediate Similarity NPC17810
0.7234 Intermediate Similarity NPC120926
0.7234 Intermediate Similarity NPC218918
0.7234 Intermediate Similarity NPC144023
0.7234 Intermediate Similarity NPC473614
0.7119 Intermediate Similarity NPC474480
0.7119 Intermediate Similarity NPC474086
0.7083 Intermediate Similarity NPC105246
0.7083 Intermediate Similarity NPC190232
0.7069 Intermediate Similarity NPC25853
0.7037 Intermediate Similarity NPC127944
0.7021 Intermediate Similarity NPC183670
0.7018 Intermediate Similarity NPC94991
0.7018 Intermediate Similarity NPC266295
0.7018 Intermediate Similarity NPC30215
0.7 Intermediate Similarity NPC140233
0.7 Intermediate Similarity NPC114239
0.7 Intermediate Similarity NPC287744
0.7 Intermediate Similarity NPC241784
0.7 Intermediate Similarity NPC13991
0.6981 Remote Similarity NPC471681
0.6957 Remote Similarity NPC229262
0.6957 Remote Similarity NPC139717
0.6957 Remote Similarity NPC297643
0.6949 Remote Similarity NPC210346
0.6935 Remote Similarity NPC176107
0.6897 Remote Similarity NPC259261
0.6897 Remote Similarity NPC309825
0.6889 Remote Similarity NPC282119
0.6885 Remote Similarity NPC238352
0.6885 Remote Similarity NPC477009
0.68 Remote Similarity NPC202189
0.6786 Remote Similarity NPC469770
0.678 Remote Similarity NPC47840
0.678 Remote Similarity NPC234264
0.6774 Remote Similarity NPC176171
0.6774 Remote Similarity NPC92327
0.6744 Remote Similarity NPC206088
0.6744 Remote Similarity NPC151719
0.6744 Remote Similarity NPC66577
0.6744 Remote Similarity NPC471327
0.6739 Remote Similarity NPC34764
0.6739 Remote Similarity NPC76145
0.6739 Remote Similarity NPC190810
0.6727 Remote Similarity NPC476679
0.6721 Remote Similarity NPC309300
0.6721 Remote Similarity NPC473902
0.6719 Remote Similarity NPC182815
0.6667 Remote Similarity NPC62086
0.6667 Remote Similarity NPC78551
0.6667 Remote Similarity NPC227632
0.6667 Remote Similarity NPC475795
0.6615 Remote Similarity NPC475728
0.6615 Remote Similarity NPC9161
0.6615 Remote Similarity NPC49422
0.6613 Remote Similarity NPC19569
0.66 Remote Similarity NPC192529
0.6596 Remote Similarity NPC239039
0.6596 Remote Similarity NPC48638
0.6596 Remote Similarity NPC45727
0.6562 Remote Similarity NPC20610
0.6562 Remote Similarity NPC160209
0.6557 Remote Similarity NPC165695
0.6557 Remote Similarity NPC124112
0.6552 Remote Similarity NPC278550
0.6552 Remote Similarity NPC11130
0.6531 Remote Similarity NPC103290
0.6515 Remote Similarity NPC115023
0.6515 Remote Similarity NPC471660
0.6515 Remote Similarity NPC470078
0.65 Remote Similarity NPC176621
0.65 Remote Similarity NPC471081
0.65 Remote Similarity NPC135648
0.6481 Remote Similarity NPC26960
0.6481 Remote Similarity NPC329773
0.6481 Remote Similarity NPC182102
0.6462 Remote Similarity NPC269877
0.6462 Remote Similarity NPC469677
0.6462 Remote Similarity NPC22301
0.6462 Remote Similarity NPC167272
0.6452 Remote Similarity NPC475704
0.6441 Remote Similarity NPC60772
0.6418 Remote Similarity NPC470045
0.6418 Remote Similarity NPC251705
0.6418 Remote Similarity NPC470044
0.64 Remote Similarity NPC193180
0.6393 Remote Similarity NPC213152
0.6393 Remote Similarity NPC274704
0.6364 Remote Similarity NPC40574
0.6364 Remote Similarity NPC214770
0.6364 Remote Similarity NPC477856
0.6364 Remote Similarity NPC35734
0.6364 Remote Similarity NPC282593
0.6364 Remote Similarity NPC159577
0.6349 Remote Similarity NPC187619
0.6349 Remote Similarity NPC183422
0.6333 Remote Similarity NPC469321
0.6324 Remote Similarity NPC309852
0.6316 Remote Similarity NPC95581
0.6304 Remote Similarity NPC182392
0.629 Remote Similarity NPC283247
0.629 Remote Similarity NPC279200
0.6279 Remote Similarity NPC123965
0.6279 Remote Similarity NPC115959
0.6279 Remote Similarity NPC34671
0.6271 Remote Similarity NPC474415
0.6271 Remote Similarity NPC474528
0.6271 Remote Similarity NPC474457
0.6271 Remote Similarity NPC475696
0.6269 Remote Similarity NPC234707
0.6269 Remote Similarity NPC181204
0.6269 Remote Similarity NPC471662
0.6269 Remote Similarity NPC21773
0.625 Remote Similarity NPC162309
0.625 Remote Similarity NPC135650
0.625 Remote Similarity NPC323005
0.6232 Remote Similarity NPC113639
0.6232 Remote Similarity NPC471468
0.6232 Remote Similarity NPC293803
0.6222 Remote Similarity NPC213749
0.619 Remote Similarity NPC212210
0.6176 Remote Similarity NPC303613
0.6176 Remote Similarity NPC474228
0.6176 Remote Similarity NPC474140
0.6167 Remote Similarity NPC10017
0.6154 Remote Similarity NPC136813
0.6143 Remote Similarity NPC69408
0.6143 Remote Similarity NPC129165
0.6143 Remote Similarity NPC310643
0.6143 Remote Similarity NPC113733
0.6143 Remote Similarity NPC474463
0.6143 Remote Similarity NPC470362
0.6143 Remote Similarity NPC134330
0.614 Remote Similarity NPC165755
0.614 Remote Similarity NPC14002
0.6129 Remote Similarity NPC60565
0.6129 Remote Similarity NPC97322
0.6129 Remote Similarity NPC469728
0.6129 Remote Similarity NPC219621
0.6129 Remote Similarity NPC63111
0.6119 Remote Similarity NPC307176
0.6102 Remote Similarity NPC249645
0.6102 Remote Similarity NPC55412
0.6087 Remote Similarity NPC476904
0.6087 Remote Similarity NPC305759
0.6087 Remote Similarity NPC27395
0.6087 Remote Similarity NPC99088
0.6087 Remote Similarity NPC471659
0.6087 Remote Similarity NPC329090
0.6087 Remote Similarity NPC329866
0.6087 Remote Similarity NPC173592
0.6087 Remote Similarity NPC474797
0.6087 Remote Similarity NPC474796
0.6071 Remote Similarity NPC27438
0.6066 Remote Similarity NPC474455
0.6066 Remote Similarity NPC475716
0.6066 Remote Similarity NPC474420
0.6066 Remote Similarity NPC143834
0.6066 Remote Similarity NPC474454
0.6061 Remote Similarity NPC224532
0.6061 Remote Similarity NPC469688
0.6061 Remote Similarity NPC167527
0.6056 Remote Similarity NPC474230

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC323445 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
0.7255 Intermediate Similarity NPD8262 Approved
0.7083 Intermediate Similarity NPD1799 Clinical (unspecified phase)
0.6739 Remote Similarity NPD319 Phase 1
0.6615 Remote Similarity NPD7143 Approved
0.6615 Remote Similarity NPD7144 Approved
0.6515 Remote Similarity NPD7150 Approved
0.6515 Remote Similarity NPD7151 Approved
0.6515 Remote Similarity NPD7152 Approved
0.6462 Remote Similarity NPD6922 Approved
0.6462 Remote Similarity NPD6923 Approved
0.6364 Remote Similarity NPD6939 Phase 2
0.6364 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6324 Remote Similarity NPD4785 Approved
0.6324 Remote Similarity NPD4784 Approved
0.6269 Remote Similarity NPD4243 Approved
0.6119 Remote Similarity NPD4747 Approved
0.6102 Remote Similarity NPD4219 Approved
0.6087 Remote Similarity NPD4687 Approved
0.6087 Remote Similarity NPD6926 Approved
0.6087 Remote Similarity NPD5733 Approved
0.6087 Remote Similarity NPD6924 Approved
0.6061 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6056 Remote Similarity NPD6932 Approved
0.6029 Remote Similarity NPD5276 Approved
0.6 Remote Similarity NPD7339 Approved
0.6 Remote Similarity NPD6942 Approved
0.5972 Remote Similarity NPD7145 Approved
0.597 Remote Similarity NPD4137 Phase 3
0.5915 Remote Similarity NPD6933 Approved
0.5882 Remote Similarity NPD4691 Approved
0.5857 Remote Similarity NPD4058 Approved
0.5833 Remote Similarity NPD6925 Approved
0.5833 Remote Similarity NPD5776 Phase 2
0.5811 Remote Similarity NPD7514 Phase 3
0.5775 Remote Similarity NPD5275 Approved
0.5775 Remote Similarity NPD4190 Phase 3
0.5753 Remote Similarity NPD5784 Clinical (unspecified phase)
0.5753 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5735 Remote Similarity NPD1673 Approved
0.5733 Remote Similarity NPD6902 Approved
0.5692 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5676 Remote Similarity NPD6929 Approved
0.5676 Remote Similarity NPD6683 Phase 2
0.5676 Remote Similarity NPD4195 Approved
0.5625 Remote Similarity NPD4194 Approved
0.5625 Remote Similarity NPD4193 Approved
0.5625 Remote Similarity NPD4191 Approved
0.5625 Remote Similarity NPD4192 Approved
0.56 Remote Similarity NPD6930 Phase 2
0.56 Remote Similarity NPD6931 Approved
0.56 Remote Similarity NPD7332 Phase 2
0.56 Remote Similarity NPD7525 Registered

Structure

External Identifiers

PubChem CID   51040259
ChEMBL   CHEMBL1689085
ZINC  

Physicochemical Properties

Molecular Weight:  272.25
ALogP:  4.0201
MLogP:  3.66
XLogP:  8.215
# Rotatable Bonds:  5
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  20

Download Data

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