Natural Product: NPC84360

Natural Product ID:  NPC84360
Common Name:   Asperdiol Acetate
IUPAC Name:   [(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
Synonyms:   Asperdiol Acetate
Molecular Formula:   C22H34O4
Standard InCHIKey:  XHPIEOZMYVAMEY-GCUFCZPASA-N
Standard InCHI:  InChI=1S/C22H34O4/c1-15(2)19-10-8-16(3)7-6-12-22(5)21(26-22)11-9-18(13-20(19)24)14-25-17(4)23/h7,13,19-21,24H,1,6,8-12,14H2,2-5H3/b16-7+,18-13+/t19-,20+,21-,22-/m1/s1
Canonical SMILES:  CC(=O)OC/C/1=C/[C@H](O)[C@H](CC/C(=C/CC[C@@]2([C@@H](CC1)O2)C)/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
NPO11748 Eunicea knighti Species Plexauridae Eukaryota Santa Marta Bay, Colombian Caribbean 2007-MAY PMID[19778088]
NPO9774 Ceriops roxburghiana Species Rhizophoraceae Eukaryota UNPD*
NPO11126 Flindersia ifflaiana Species Rutaceae Eukaryota UNPD*
NPO15060 Samia cynthia Species Saturniidae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT392 Cell Line SNB-75 Homo sapiens GI50 = 625 nM 9392882
NPT387 Cell Line M14 Homo sapiens GI50 = 8280 nM 9392882
NPT2 Others Unspecified GI50 = 8280 nM 9392882
NPT1271 Organism Bacillus sp. Bacillus sp. IZ = 8 mm 19778088
NPT2221 Organism Ochrobactrum pseudogrignonense Ochrobactrum pseudogrignonense IZ >= 10 mm 19778088
NPT2221 Organism Ochrobactrum pseudogrignonense Ochrobactrum pseudogrignonense MIC > 30 ug 19778088
NPT2221 Organism Ochrobactrum pseudogrignonense Ochrobactrum pseudogrignonense MIC = 30 ug 19778088
NPT1271 Organism Bacillus sp. Bacillus sp. MIC = 30 ug 19778088

  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 NPC84360 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
0.9437 High Similarity NPC477085
0.9296 High Similarity NPC477084
0.9296 High Similarity NPC477086
0.9296 High Similarity NPC477087
0.9155 High Similarity NPC4299
0.9014 High Similarity NPC269841
0.9014 High Similarity NPC101622
0.8873 High Similarity NPC305698
0.8861 High Similarity NPC160517
0.8861 High Similarity NPC186155
0.8861 High Similarity NPC78673
0.8732 High Similarity NPC259299
0.8701 High Similarity NPC477088
0.8701 High Similarity NPC86971
0.8701 High Similarity NPC471537
0.8642 High Similarity NPC61527
0.8553 High Similarity NPC469880
0.8519 High Similarity NPC471494
0.8514 High Similarity NPC472254
0.85 High Similarity NPC231601
0.8481 Intermediate Similarity NPC474894
0.8462 Intermediate Similarity NPC139712
0.8354 Intermediate Similarity NPC474739
0.8313 Intermediate Similarity NPC474765
0.825 Intermediate Similarity NPC8538
0.825 Intermediate Similarity NPC112868
0.825 Intermediate Similarity NPC315731
0.825 Intermediate Similarity NPC184208
0.8235 Intermediate Similarity NPC3952
0.8205 Intermediate Similarity NPC477203
0.8193 Intermediate Similarity NPC311163
0.8193 Intermediate Similarity NPC122502
0.8171 Intermediate Similarity NPC474776
0.8133 Intermediate Similarity NPC329904
0.8133 Intermediate Similarity NPC473361
0.8095 Intermediate Similarity NPC316138
0.8095 Intermediate Similarity NPC313658
0.8077 Intermediate Similarity NPC188860
0.8077 Intermediate Similarity NPC271070
0.8077 Intermediate Similarity NPC477202
0.8077 Intermediate Similarity NPC301525
0.8077 Intermediate Similarity NPC236228
0.8077 Intermediate Similarity NPC256720
0.8072 Intermediate Similarity NPC137033
0.8046 Intermediate Similarity NPC475838
0.8046 Intermediate Similarity NPC228451
0.8046 Intermediate Similarity NPC125674
0.8023 Intermediate Similarity NPC476004
0.8023 Intermediate Similarity NPC474761
0.8 Intermediate Similarity NPC227379
0.8 Intermediate Similarity NPC74722
0.8 Intermediate Similarity NPC325869
0.8 Intermediate Similarity NPC304690
0.8 Intermediate Similarity NPC474471
0.7978 Intermediate Similarity NPC476315
0.7975 Intermediate Similarity NPC40049
0.7975 Intermediate Similarity NPC233071
0.7975 Intermediate Similarity NPC476439
0.7955 Intermediate Similarity NPC474035
0.7955 Intermediate Similarity NPC81386
0.7955 Intermediate Similarity NPC474247
0.7931 Intermediate Similarity NPC158061
0.7882 Intermediate Similarity NPC471056
0.7882 Intermediate Similarity NPC199382
0.7882 Intermediate Similarity NPC471055
0.7875 Intermediate Similarity NPC477089
0.7865 Intermediate Similarity NPC270013
0.7865 Intermediate Similarity NPC14961
0.7857 Intermediate Similarity NPC471223
0.7857 Intermediate Similarity NPC67081
0.7831 Intermediate Similarity NPC475842
0.7831 Intermediate Similarity NPC250315
0.7831 Intermediate Similarity NPC170377
0.7831 Intermediate Similarity NPC23748
0.7831 Intermediate Similarity NPC11620
0.7831 Intermediate Similarity NPC474809
0.7821 Intermediate Similarity NPC471525
0.7805 Intermediate Similarity NPC475944
0.7791 Intermediate Similarity NPC153805
0.7791 Intermediate Similarity NPC281516
0.7778 Intermediate Similarity NPC55304
0.7778 Intermediate Similarity NPC230800
0.7778 Intermediate Similarity NPC226226
0.7778 Intermediate Similarity NPC279621
0.7765 Intermediate Similarity NPC164393
0.7765 Intermediate Similarity NPC186332
0.7765 Intermediate Similarity NPC47220
0.7763 Intermediate Similarity NPC239373
0.7763 Intermediate Similarity NPC329989
0.7753 Intermediate Similarity NPC303942
0.7753 Intermediate Similarity NPC57405
0.7753 Intermediate Similarity NPC472467
0.775 Intermediate Similarity NPC476703
0.775 Intermediate Similarity NPC315394
0.7746 Intermediate Similarity NPC122239
0.7738 Intermediate Similarity NPC102048
0.7733 Intermediate Similarity NPC472266
0.7733 Intermediate Similarity NPC73603
0.7727 Intermediate Similarity NPC30515
0.7722 Intermediate Similarity NPC93213
0.7701 Intermediate Similarity NPC246028
0.7701 Intermediate Similarity NPC133450
0.7701 Intermediate Similarity NPC474032
0.7701 Intermediate Similarity NPC295312
0.7692 Intermediate Similarity NPC327383
0.7692 Intermediate Similarity NPC185186
0.7692 Intermediate Similarity NPC329890
0.7692 Intermediate Similarity NPC329914
0.7674 Intermediate Similarity NPC477959
0.7674 Intermediate Similarity NPC160138
0.7674 Intermediate Similarity NPC248602
0.7671 Intermediate Similarity NPC217940
0.7667 Intermediate Similarity NPC107476
0.7667 Intermediate Similarity NPC36954
0.7667 Intermediate Similarity NPC220221
0.7662 Intermediate Similarity NPC129630
0.7662 Intermediate Similarity NPC469660
0.7654 Intermediate Similarity NPC209135
0.7654 Intermediate Similarity NPC3852
0.7654 Intermediate Similarity NPC474816
0.7654 Intermediate Similarity NPC474005
0.7647 Intermediate Similarity NPC474547
0.7647 Intermediate Similarity NPC242233
0.7647 Intermediate Similarity NPC11804
0.764 Intermediate Similarity NPC212486
0.764 Intermediate Similarity NPC238090
0.764 Intermediate Similarity NPC472195
0.764 Intermediate Similarity NPC109406
0.764 Intermediate Similarity NPC476049
0.764 Intermediate Similarity NPC475912
0.764 Intermediate Similarity NPC472196
0.7632 Intermediate Similarity NPC276290
0.7625 Intermediate Similarity NPC170148
0.7619 Intermediate Similarity NPC477667
0.7619 Intermediate Similarity NPC161045
0.7619 Intermediate Similarity NPC49208
0.7619 Intermediate Similarity NPC69469
0.7614 Intermediate Similarity NPC51004
0.7614 Intermediate Similarity NPC473448
0.7614 Intermediate Similarity NPC177668
0.7614 Intermediate Similarity NPC475855
0.7614 Intermediate Similarity NPC209816
0.7614 Intermediate Similarity NPC220216
0.7595 Intermediate Similarity NPC477204
0.759 Intermediate Similarity NPC475481
0.759 Intermediate Similarity NPC79277
0.7586 Intermediate Similarity NPC233997
0.7586 Intermediate Similarity NPC202672
0.7582 Intermediate Similarity NPC57664
0.7582 Intermediate Similarity NPC473859
0.7582 Intermediate Similarity NPC472995
0.7582 Intermediate Similarity NPC473291
0.7564 Intermediate Similarity NPC316185
0.7561 Intermediate Similarity NPC242767
0.7561 Intermediate Similarity NPC476701
0.7561 Intermediate Similarity NPC321728
0.7558 Intermediate Similarity NPC261253
0.7558 Intermediate Similarity NPC477668
0.7558 Intermediate Similarity NPC116575
0.7558 Intermediate Similarity NPC50637
0.7558 Intermediate Similarity NPC474045
0.7558 Intermediate Similarity NPC137253
0.7558 Intermediate Similarity NPC471480
0.7556 Intermediate Similarity NPC159698
0.7556 Intermediate Similarity NPC469491
0.7534 Intermediate Similarity NPC55376
0.7532 Intermediate Similarity NPC329656
0.7532 Intermediate Similarity NPC151481
0.7531 Intermediate Similarity NPC7563
0.7531 Intermediate Similarity NPC471454
0.7531 Intermediate Similarity NPC320630
0.7531 Intermediate Similarity NPC262747
0.7531 Intermediate Similarity NPC116177
0.7529 Intermediate Similarity NPC70424
0.7529 Intermediate Similarity NPC243618
0.7528 Intermediate Similarity NPC472468
0.7528 Intermediate Similarity NPC234335
0.7528 Intermediate Similarity NPC206679
0.7528 Intermediate Similarity NPC475972
0.7528 Intermediate Similarity NPC471324
0.7528 Intermediate Similarity NPC124374
0.7528 Intermediate Similarity NPC249034
0.7528 Intermediate Similarity NPC184463
0.7528 Intermediate Similarity NPC114172
0.7528 Intermediate Similarity NPC476084
0.7528 Intermediate Similarity NPC476075
0.7527 Intermediate Similarity NPC288876
0.7527 Intermediate Similarity NPC475053
0.75 Intermediate Similarity NPC193029
0.75 Intermediate Similarity NPC473357
0.75 Intermediate Similarity NPC471298
0.75 Intermediate Similarity NPC261320
0.75 Intermediate Similarity NPC307411
0.75 Intermediate Similarity NPC205143
0.75 Intermediate Similarity NPC327041
0.75 Intermediate Similarity NPC285840
0.7473 Intermediate Similarity NPC272050
0.7473 Intermediate Similarity NPC469583
0.7473 Intermediate Similarity NPC475659
0.7473 Intermediate Similarity NPC304886

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC84360 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
0.8023 Intermediate Similarity NPD6698 Approved
0.8023 Intermediate Similarity NPD46 Approved
0.8023 Intermediate Similarity NPD7838 Discovery
0.7945 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.7634 Intermediate Similarity NPD5344 Discontinued
0.7419 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD7154 Phase 3
0.734 Intermediate Similarity NPD6648 Approved
0.7333 Intermediate Similarity NPD7983 Approved
0.7273 Intermediate Similarity NPD4251 Approved
0.7273 Intermediate Similarity NPD4250 Approved
0.7262 Intermediate Similarity NPD5790 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD4822 Approved
0.7262 Intermediate Similarity NPD4821 Approved
0.7262 Intermediate Similarity NPD4820 Approved
0.7262 Intermediate Similarity NPD4819 Approved
0.7241 Intermediate Similarity NPD6082 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD5362 Discontinued
0.7159 Intermediate Similarity NPD4249 Approved
0.7126 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD5779 Approved
0.7065 Intermediate Similarity NPD5778 Approved
0.7045 Intermediate Similarity NPD1733 Clinical (unspecified phase)
0.7024 Intermediate Similarity NPD4271 Approved
0.7024 Intermediate Similarity NPD4268 Approved
0.7011 Intermediate Similarity NPD5331 Approved
0.7011 Intermediate Similarity NPD5332 Approved
0.6979 Remote Similarity NPD7639 Approved
0.6979 Remote Similarity NPD7640 Approved
0.6977 Remote Similarity NPD4790 Discontinued
0.6957 Remote Similarity NPD7637 Suspended
0.6897 Remote Similarity NPD4269 Approved
0.6897 Remote Similarity NPD4270 Approved
0.6875 Remote Similarity NPD7638 Approved
0.6863 Remote Similarity NPD6371 Approved
0.6848 Remote Similarity NPD5785 Approved
0.6842 Remote Similarity NPD7839 Suspended
0.6824 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6818 Remote Similarity NPD6695 Phase 3
0.6782 Remote Similarity NPD5369 Approved
0.6778 Remote Similarity NPD5786 Approved
0.6742 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6739 Remote Similarity NPD1695 Approved
0.6667 Remote Similarity NPD4252 Approved
0.6667 Remote Similarity NPD5363 Approved
0.6635 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6625 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6623 Remote Similarity NPD368 Approved
0.6569 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6531 Remote Similarity NPD4225 Approved
0.6522 Remote Similarity NPD7524 Approved
0.6522 Remote Similarity NPD7750 Discontinued
0.6517 Remote Similarity NPD6435 Approved
0.6495 Remote Similarity NPD4792 Clinical (unspecified phase)
0.6494 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6477 Remote Similarity NPD7514 Phase 3
0.6477 Remote Similarity NPD6930 Phase 2
0.6477 Remote Similarity NPD6931 Approved
0.6477 Remote Similarity NPD7332 Phase 2
0.6471 Remote Similarity NPD8039 Approved
0.6456 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6415 Remote Similarity NPD6053 Discontinued
0.6404 Remote Similarity NPD6902 Approved
0.6383 Remote Similarity NPD6101 Approved
0.6383 Remote Similarity NPD5370 Suspended
0.6383 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6383 Remote Similarity NPD6051 Approved
0.6364 Remote Similarity NPD6929 Approved
0.6346 Remote Similarity NPD6686 Approved
0.6337 Remote Similarity NPD7632 Discontinued
0.6333 Remote Similarity NPD5209 Approved
0.6322 Remote Similarity NPD6925 Approved
0.6322 Remote Similarity NPD5776 Phase 2
0.6292 Remote Similarity NPD5368 Approved
0.6279 Remote Similarity NPD8264 Approved
0.6267 Remote Similarity NPD342 Phase 1
0.6264 Remote Similarity NPD6110 Phase 1
0.625 Remote Similarity NPD7322 Clinical (unspecified phase)
0.625 Remote Similarity NPD4810 Clinical (unspecified phase)
0.625 Remote Similarity NPD6411 Approved
0.625 Remote Similarity NPD7087 Discontinued
0.625 Remote Similarity NPD7145 Approved
0.6235 Remote Similarity NPD4732 Discontinued
0.6224 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6222 Remote Similarity NPD6898 Phase 1
0.6182 Remote Similarity NPD7115 Discovery
0.6174 Remote Similarity NPD8273 Phase 1
0.6164 Remote Similarity NPD6927 Phase 3
0.6163 Remote Similarity NPD6926 Approved
0.6163 Remote Similarity NPD6924 Approved
0.6154 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6146 Remote Similarity NPD3168 Discontinued
0.6136 Remote Similarity NPD6932 Approved
0.6132 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6129 Remote Similarity NPD6893 Approved
0.6106 Remote Similarity NPD8513 Phase 3
0.6106 Remote Similarity NPD8515 Approved
0.6106 Remote Similarity NPD8516 Approved
0.6106 Remote Similarity NPD8517 Approved
0.6064 Remote Similarity NPD6422 Discontinued
0.6049 Remote Similarity NPD3197 Phase 1
0.6026 Remote Similarity NPD585 Clinical (unspecified phase)
0.6023 Remote Similarity NPD6933 Approved
0.602 Remote Similarity NPD6399 Phase 3
0.6 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6 Remote Similarity NPD6683 Phase 2
0.5982 Remote Similarity NPD7328 Approved
0.5982 Remote Similarity NPD7327 Approved
0.5965 Remote Similarity NPD8033 Approved
0.596 Remote Similarity NPD5282 Discontinued
0.5955 Remote Similarity NPD4756 Discovery
0.5929 Remote Similarity NPD7516 Approved
0.5926 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5915 Remote Similarity NPD4265 Approved
0.5904 Remote Similarity NPD7331 Phase 2
0.5882 Remote Similarity NPD6922 Approved
0.5882 Remote Similarity NPD6923 Approved
0.5877 Remote Similarity NPD8294 Approved
0.5877 Remote Similarity NPD8377 Approved
0.5865 Remote Similarity NPD3653 Clinical (unspecified phase)
0.5862 Remote Similarity NPD7830 Approved
0.5862 Remote Similarity NPD7642 Approved
0.5862 Remote Similarity NPD7829 Approved
0.5849 Remote Similarity NPD6640 Phase 3
0.5849 Remote Similarity NPD4211 Phase 1
0.5847 Remote Similarity NPD8074 Phase 3
0.5826 Remote Similarity NPD7503 Approved
0.5826 Remote Similarity NPD8380 Approved
0.5826 Remote Similarity NPD8378 Approved
0.5826 Remote Similarity NPD8379 Approved
0.5826 Remote Similarity NPD8296 Approved
0.5826 Remote Similarity NPD8335 Approved
0.5814 Remote Similarity NPD7143 Approved
0.5814 Remote Similarity NPD7144 Approved
0.581 Remote Similarity NPD6647 Phase 2
0.5802 Remote Similarity NPD4191 Approved
0.5802 Remote Similarity NPD4193 Approved
0.5802 Remote Similarity NPD4194 Approved
0.5802 Remote Similarity NPD4192 Approved
0.58 Remote Similarity NPD7748 Approved
0.5789 Remote Similarity NPD1694 Approved
0.5784 Remote Similarity NPD6083 Phase 2
0.5784 Remote Similarity NPD6084 Phase 2
0.578 Remote Similarity NPD6421 Discontinued
0.5761 Remote Similarity NPD7525 Registered
0.5761 Remote Similarity NPD7509 Discontinued
0.5758 Remote Similarity NPD7515 Phase 2
0.5752 Remote Similarity NPD7505 Discontinued
0.5747 Remote Similarity NPD7150 Approved
0.5747 Remote Similarity NPD7151 Approved
0.5747 Remote Similarity NPD7152 Approved
0.573 Remote Similarity NPD6942 Approved
0.573 Remote Similarity NPD7339 Approved
0.5714 Remote Similarity NPD3196 Approved
0.5714 Remote Similarity NPD3195 Phase 2
0.5714 Remote Similarity NPD4266 Approved
0.5714 Remote Similarity NPD3194 Approved
0.5701 Remote Similarity NPD5048 Discontinued
0.5701 Remote Similarity NPD5357 Phase 1
0.5701 Remote Similarity NPD6008 Approved
0.569 Remote Similarity NPD8444 Approved
0.5688 Remote Similarity NPD6413 Approved
0.5684 Remote Similarity NPD4786 Approved
0.5684 Remote Similarity NPD5766 Clinical (unspecified phase)
0.5667 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5657 Remote Similarity NPD7136 Phase 2
0.5652 Remote Similarity NPD7645 Phase 2
0.5648 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5648 Remote Similarity NPD6685 Approved
0.5638 Remote Similarity NPD3667 Approved
0.5631 Remote Similarity NPD7902 Approved
0.563 Remote Similarity NPD8451 Approved
0.563 Remote Similarity NPD7507 Approved
0.5625 Remote Similarity NPD6109 Phase 1
0.5625 Remote Similarity NPD1696 Phase 3
0.5614 Remote Similarity NPD7500 Approved

Structure

External Identifiers

PubChem CID   10594833
ChEMBL   CHEMBL517613
ZINC  

Physicochemical Properties

Molecular Weight:  362.25
ALogP:  2.0076
MLogP:  3.44
XLogP:  3.398
# Rotatable Bonds:  9
Polar Surface Area:  59.06
# H-Bond Aceptor:  4
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  26

Download Data

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