Natural Product: NPC94192

Natural Product ID:  NPC94192
Common Name:   Ambrein
IUPAC Name:   (1R,2R,4aS,8aS)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
Synonyms:   Ambrein
Molecular Formula:   C30H52O
Standard InCHIKey:  BIADSXOKHZFLSN-RMCJHQKMSA-N
Standard InCHI:  InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1
Canonical SMILES:  C/C(=CCC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC[C@@H]1C(=C)CCCC1(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
NPO33073 physeter macrocephalus Species Physeteridae Eukaryota PMID[17315955]
NPO11802 Physeter catodon Species Physeteridae Eukaryota HerDing*
NPO30276 Ampelopsis grossedentata Species Vitaceae Eukaryota HerDing*
NPO29193 Nekemias grossedentata Species Vitaceae Eukaryota TCMID*
NPO11802 Physeter catodon Species Physeteridae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1183 Cell Line WiDr Homo sapiens ED50 > 10 ug/ml 17315955
NPT81 Cell Line A549 Homo sapiens ED50 > 10 ug/ml 17315955
NPT83 Cell Line MCF7 Homo sapiens ED50 > 10 ug/ml 17315955
NPT2 Others Unspecified IC50 = 4.6 ug/ml 17315955

  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 NPC94192 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
0.9242 High Similarity NPC476431
0.9 High Similarity NPC470749
0.8986 High Similarity NPC100334
0.8971 High Similarity NPC167706
0.8923 High Similarity NPC64123
0.8873 High Similarity NPC470758
0.8873 High Similarity NPC470711
0.8841 High Similarity NPC182717
0.875 High Similarity NPC282694
0.875 High Similarity NPC79576
0.875 High Similarity NPC285761
0.875 High Similarity NPC194208
0.8732 High Similarity NPC265328
0.8732 High Similarity NPC290598
0.8732 High Similarity NPC122418
0.8732 High Similarity NPC237460
0.8732 High Similarity NPC30590
0.8732 High Similarity NPC27765
0.8732 High Similarity NPC120098
0.8714 High Similarity NPC201048
0.8714 High Similarity NPC476366
0.863 High Similarity NPC291379
0.863 High Similarity NPC80530
0.863 High Similarity NPC273410
0.8611 High Similarity NPC40394
0.8611 High Similarity NPC90979
0.8611 High Similarity NPC34177
0.8611 High Similarity NPC472805
0.8611 High Similarity NPC101475
0.8611 High Similarity NPC157996
0.8592 High Similarity NPC34700
0.8592 High Similarity NPC138374
0.8571 High Similarity NPC474769
0.8571 High Similarity NPC189290
0.8551 High Similarity NPC475728
0.8529 High Similarity NPC2648
0.8514 High Similarity NPC322313
0.8514 High Similarity NPC236237
0.8514 High Similarity NPC102253
0.8514 High Similarity NPC13554
0.8507 High Similarity NPC279434
0.8493 Intermediate Similarity NPC22955
0.8493 Intermediate Similarity NPC138621
0.8493 Intermediate Similarity NPC98386
0.8493 Intermediate Similarity NPC302041
0.8493 Intermediate Similarity NPC65897
0.8493 Intermediate Similarity NPC474989
0.8493 Intermediate Similarity NPC253807
0.8493 Intermediate Similarity NPC470396
0.8493 Intermediate Similarity NPC167037
0.8493 Intermediate Similarity NPC158662
0.8493 Intermediate Similarity NPC99168
0.8493 Intermediate Similarity NPC230295
0.8493 Intermediate Similarity NPC244385
0.8493 Intermediate Similarity NPC196753
0.8493 Intermediate Similarity NPC6978
0.8493 Intermediate Similarity NPC85346
0.8493 Intermediate Similarity NPC312328
0.8493 Intermediate Similarity NPC300499
0.8472 Intermediate Similarity NPC106364
0.8472 Intermediate Similarity NPC189883
0.8451 Intermediate Similarity NPC91858
0.8451 Intermediate Similarity NPC477138
0.8451 Intermediate Similarity NPC243342
0.8429 Intermediate Similarity NPC110799
0.8406 Intermediate Similarity NPC210323
0.84 Intermediate Similarity NPC473217
0.8382 Intermediate Similarity NPC197805
0.8378 Intermediate Similarity NPC472463
0.8378 Intermediate Similarity NPC53744
0.8356 Intermediate Similarity NPC471798
0.8333 Intermediate Similarity NPC291503
0.8333 Intermediate Similarity NPC32832
0.8333 Intermediate Similarity NPC477923
0.8333 Intermediate Similarity NPC257347
0.8333 Intermediate Similarity NPC471723
0.8333 Intermediate Similarity NPC141071
0.8333 Intermediate Similarity NPC66566
0.831 Intermediate Similarity NPC471799
0.8289 Intermediate Similarity NPC218616
0.8289 Intermediate Similarity NPC296701
0.8286 Intermediate Similarity NPC145498
0.8286 Intermediate Similarity NPC45296
0.8267 Intermediate Similarity NPC295131
0.8261 Intermediate Similarity NPC208999
0.8254 Intermediate Similarity NPC264779
0.8243 Intermediate Similarity NPC72507
0.8243 Intermediate Similarity NPC11908
0.8235 Intermediate Similarity NPC286669
0.8235 Intermediate Similarity NPC476039
0.8235 Intermediate Similarity NPC222366
0.8219 Intermediate Similarity NPC300324
0.8219 Intermediate Similarity NPC134330
0.8219 Intermediate Similarity NPC240604
0.8219 Intermediate Similarity NPC265588
0.8219 Intermediate Similarity NPC129165
0.8219 Intermediate Similarity NPC202642
0.8219 Intermediate Similarity NPC106432
0.8219 Intermediate Similarity NPC46160
0.8209 Intermediate Similarity NPC225415
0.8194 Intermediate Similarity NPC471797
0.8194 Intermediate Similarity NPC22134
0.8182 Intermediate Similarity NPC207013
0.8182 Intermediate Similarity NPC41160
0.8169 Intermediate Similarity NPC164022
0.8169 Intermediate Similarity NPC111234
0.8169 Intermediate Similarity NPC301226
0.8169 Intermediate Similarity NPC242001
0.8158 Intermediate Similarity NPC70927
0.8158 Intermediate Similarity NPC242350
0.8133 Intermediate Similarity NPC1319
0.8116 Intermediate Similarity NPC101307
0.8116 Intermediate Similarity NPC117607
0.8116 Intermediate Similarity NPC88454
0.8108 Intermediate Similarity NPC318495
0.8108 Intermediate Similarity NPC214570
0.8108 Intermediate Similarity NPC470750
0.8108 Intermediate Similarity NPC470751
0.8108 Intermediate Similarity NPC198968
0.8108 Intermediate Similarity NPC132542
0.8108 Intermediate Similarity NPC155986
0.8108 Intermediate Similarity NPC130136
0.8108 Intermediate Similarity NPC477924
0.8108 Intermediate Similarity NPC91594
0.8082 Intermediate Similarity NPC22105
0.8082 Intermediate Similarity NPC136188
0.8082 Intermediate Similarity NPC322353
0.8082 Intermediate Similarity NPC304309
0.8082 Intermediate Similarity NPC230301
0.8082 Intermediate Similarity NPC3403
0.8082 Intermediate Similarity NPC288035
0.8082 Intermediate Similarity NPC162742
0.8082 Intermediate Similarity NPC285893
0.8082 Intermediate Similarity NPC121744
0.8082 Intermediate Similarity NPC118508
0.8082 Intermediate Similarity NPC134847
0.8082 Intermediate Similarity NPC28657
0.8077 Intermediate Similarity NPC474493
0.806 Intermediate Similarity NPC81615
0.8056 Intermediate Similarity NPC68443
0.8056 Intermediate Similarity NPC211009
0.8056 Intermediate Similarity NPC474743
0.8052 Intermediate Similarity NPC248886
0.8052 Intermediate Similarity NPC304285
0.8052 Intermediate Similarity NPC47763
0.8052 Intermediate Similarity NPC30166
0.8028 Intermediate Similarity NPC92801
0.8026 Intermediate Similarity NPC236112
0.8 Intermediate Similarity NPC318136
0.8 Intermediate Similarity NPC32055
0.8 Intermediate Similarity NPC216460
0.8 Intermediate Similarity NPC205455
0.8 Intermediate Similarity NPC160209
0.8 Intermediate Similarity NPC148977
0.8 Intermediate Similarity NPC186191
0.8 Intermediate Similarity NPC275910
0.8 Intermediate Similarity NPC139785
0.7973 Intermediate Similarity NPC113733
0.7973 Intermediate Similarity NPC73875
0.7973 Intermediate Similarity NPC470362
0.7973 Intermediate Similarity NPC274079
0.7973 Intermediate Similarity NPC91573
0.7973 Intermediate Similarity NPC477925
0.7973 Intermediate Similarity NPC107059
0.7973 Intermediate Similarity NPC321381
0.7973 Intermediate Similarity NPC470766
0.7973 Intermediate Similarity NPC321016
0.7971 Intermediate Similarity NPC149680
0.7969 Intermediate Similarity NPC179024
0.7969 Intermediate Similarity NPC39068
0.7949 Intermediate Similarity NPC477818
0.7949 Intermediate Similarity NPC113978
0.7949 Intermediate Similarity NPC110778
0.7949 Intermediate Similarity NPC82623
0.7949 Intermediate Similarity NPC253402
0.7949 Intermediate Similarity NPC159168
0.7949 Intermediate Similarity NPC134481
0.7949 Intermediate Similarity NPC237795
0.7949 Intermediate Similarity NPC470558
0.7949 Intermediate Similarity NPC82538
0.7945 Intermediate Similarity NPC306727
0.7945 Intermediate Similarity NPC469534
0.7945 Intermediate Similarity NPC196358
0.7945 Intermediate Similarity NPC192638
0.7945 Intermediate Similarity NPC145552
0.7945 Intermediate Similarity NPC162164
0.7945 Intermediate Similarity NPC308440
0.7945 Intermediate Similarity NPC472503
0.7945 Intermediate Similarity NPC25511
0.7945 Intermediate Similarity NPC469593
0.7945 Intermediate Similarity NPC254509
0.7945 Intermediate Similarity NPC476736
0.7945 Intermediate Similarity NPC49168
0.7945 Intermediate Similarity NPC62657
0.7945 Intermediate Similarity NPC5046
0.7945 Intermediate Similarity NPC469533
0.7941 Intermediate Similarity NPC101128
0.7922 Intermediate Similarity NPC249423
0.7922 Intermediate Similarity NPC476646
0.7922 Intermediate Similarity NPC474531

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC94192 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
0.8514 High Similarity NPD7525 Registered
0.8429 Intermediate Similarity NPD4243 Approved
0.8378 Intermediate Similarity NPD7645 Phase 2
0.8194 Intermediate Similarity NPD4784 Approved
0.8194 Intermediate Similarity NPD4785 Approved
0.8082 Intermediate Similarity NPD6942 Approved
0.8082 Intermediate Similarity NPD7339 Approved
0.7838 Intermediate Similarity NPD5275 Approved
0.7838 Intermediate Similarity NPD4190 Phase 3
0.7733 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7467 Intermediate Similarity NPD6924 Approved
0.7467 Intermediate Similarity NPD6926 Approved
0.7436 Intermediate Similarity NPD4195 Approved
0.7273 Intermediate Similarity NPD6933 Approved
0.7229 Intermediate Similarity NPD3618 Phase 1
0.7209 Intermediate Similarity NPD7515 Phase 2
0.72 Intermediate Similarity NPD7152 Approved
0.72 Intermediate Similarity NPD7151 Approved
0.72 Intermediate Similarity NPD7150 Approved
0.7195 Intermediate Similarity NPD4786 Approved
0.7176 Intermediate Similarity NPD5328 Approved
0.7162 Intermediate Similarity NPD6923 Approved
0.7162 Intermediate Similarity NPD6922 Approved
0.716 Intermediate Similarity NPD4221 Approved
0.716 Intermediate Similarity NPD4223 Phase 3
0.716 Intermediate Similarity NPD3667 Approved
0.7125 Intermediate Similarity NPD7509 Discontinued
0.7108 Intermediate Similarity NPD5329 Approved
0.7067 Intermediate Similarity NPD7143 Approved
0.7067 Intermediate Similarity NPD7144 Approved
0.7045 Intermediate Similarity NPD7748 Approved
0.7024 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD6079 Approved
0.6988 Remote Similarity NPD4197 Approved
0.6941 Remote Similarity NPD4751 Clinical (unspecified phase)
0.6932 Remote Similarity NPD4202 Approved
0.6923 Remote Similarity NPD8264 Approved
0.6914 Remote Similarity NPD6930 Phase 2
0.6914 Remote Similarity NPD4748 Discontinued
0.6914 Remote Similarity NPD6931 Approved
0.6914 Remote Similarity NPD4695 Discontinued
0.6905 Remote Similarity NPD7520 Clinical (unspecified phase)
0.6824 Remote Similarity NPD4688 Approved
0.6824 Remote Similarity NPD4138 Approved
0.6824 Remote Similarity NPD5205 Approved
0.6824 Remote Similarity NPD4690 Approved
0.6824 Remote Similarity NPD4689 Approved
0.6824 Remote Similarity NPD4693 Phase 3
0.6824 Remote Similarity NPD4519 Discontinued
0.6824 Remote Similarity NPD4623 Approved
0.6813 Remote Similarity NPD7902 Approved
0.679 Remote Similarity NPD6929 Approved
0.6786 Remote Similarity NPD3133 Approved
0.6786 Remote Similarity NPD3666 Approved
0.6786 Remote Similarity NPD3665 Phase 1
0.675 Remote Similarity NPD6932 Approved
0.6744 Remote Similarity NPD3573 Approved
0.6739 Remote Similarity NPD7638 Approved
0.6711 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3617 Approved
0.6667 Remote Similarity NPD4722 Approved
0.6667 Remote Similarity NPD4788 Approved
0.6667 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6695 Phase 3
0.6667 Remote Similarity NPD4723 Approved
0.6667 Remote Similarity NPD7640 Approved
0.6667 Remote Similarity NPD7639 Approved
0.663 Remote Similarity NPD4755 Approved
0.6628 Remote Similarity NPD5690 Phase 2
0.6628 Remote Similarity NPD5280 Approved
0.6628 Remote Similarity NPD4694 Approved
0.6591 Remote Similarity NPD4753 Phase 2
0.6591 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6588 Remote Similarity NPD3668 Phase 3
0.6588 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6585 Remote Similarity NPD6683 Phase 2
0.6579 Remote Similarity NPD5360 Phase 3
0.6579 Remote Similarity NPD5361 Clinical (unspecified phase)
0.6556 Remote Similarity NPD6399 Phase 3
0.6543 Remote Similarity NPD6925 Approved
0.6543 Remote Similarity NPD5776 Phase 2
0.6522 Remote Similarity NPD5221 Approved
0.6522 Remote Similarity NPD4697 Phase 3
0.6522 Remote Similarity NPD5222 Approved
0.6522 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6512 Remote Similarity NPD6893 Approved
0.6506 Remote Similarity NPD7514 Phase 3
0.6506 Remote Similarity NPD7332 Phase 2
0.6489 Remote Similarity NPD4696 Approved
0.6489 Remote Similarity NPD5285 Approved
0.6489 Remote Similarity NPD5286 Approved
0.6489 Remote Similarity NPD4700 Approved
0.6484 Remote Similarity NPD7900 Approved
0.6484 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6463 Remote Similarity NPD7145 Approved
0.6452 Remote Similarity NPD5173 Approved
0.6444 Remote Similarity NPD8034 Phase 2
0.6444 Remote Similarity NPD8035 Phase 2
0.6438 Remote Similarity NPD368 Approved
0.6437 Remote Similarity NPD6098 Approved
0.6429 Remote Similarity NPD4692 Approved
0.6429 Remote Similarity NPD4139 Approved
0.6429 Remote Similarity NPD6898 Phase 1
0.6421 Remote Similarity NPD5223 Approved
0.641 Remote Similarity NPD4787 Phase 1
0.6383 Remote Similarity NPD5290 Discontinued
0.6364 Remote Similarity NPD3621 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7750 Discontinued
0.6364 Remote Similarity NPD7524 Approved
0.6354 Remote Similarity NPD5211 Phase 2
0.6354 Remote Similarity NPD5226 Approved
0.6354 Remote Similarity NPD5225 Approved
0.6354 Remote Similarity NPD5224 Approved
0.6354 Remote Similarity NPD4633 Approved
0.6327 Remote Similarity NPD7128 Approved
0.6327 Remote Similarity NPD5739 Approved
0.6327 Remote Similarity NPD6402 Approved
0.6327 Remote Similarity NPD6675 Approved
0.6292 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6289 Remote Similarity NPD4754 Approved
0.6289 Remote Similarity NPD5174 Approved
0.6289 Remote Similarity NPD5175 Approved
0.6286 Remote Similarity NPD342 Phase 1
0.6282 Remote Similarity NPD4137 Phase 3
0.6277 Remote Similarity NPD6084 Phase 2
0.6277 Remote Similarity NPD6083 Phase 2
0.6264 Remote Similarity NPD5281 Approved
0.6264 Remote Similarity NPD5284 Approved
0.625 Remote Similarity NPD6409 Approved
0.625 Remote Similarity NPD5279 Phase 3
0.625 Remote Similarity NPD5330 Approved
0.625 Remote Similarity NPD7521 Approved
0.625 Remote Similarity NPD6684 Approved
0.625 Remote Similarity NPD7334 Approved
0.625 Remote Similarity NPD7146 Approved
0.6237 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6237 Remote Similarity NPD4629 Approved
0.6237 Remote Similarity NPD5210 Approved
0.6235 Remote Similarity NPD6902 Approved
0.6224 Remote Similarity NPD5141 Approved
0.6222 Remote Similarity NPD6904 Approved
0.6222 Remote Similarity NPD6080 Approved
0.6222 Remote Similarity NPD6051 Approved
0.6222 Remote Similarity NPD6673 Approved
0.6203 Remote Similarity NPD4691 Approved
0.6203 Remote Similarity NPD4747 Approved
0.62 Remote Similarity NPD6881 Approved
0.62 Remote Similarity NPD6899 Approved
0.62 Remote Similarity NPD7320 Approved
0.617 Remote Similarity NPD7614 Phase 1
0.6162 Remote Similarity NPD4768 Approved
0.6162 Remote Similarity NPD4767 Approved
0.6154 Remote Similarity NPD4096 Approved
0.6139 Remote Similarity NPD6372 Approved
0.6139 Remote Similarity NPD6373 Approved
0.6129 Remote Similarity NPD6001 Approved
0.6125 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6125 Remote Similarity NPD4758 Discontinued
0.6125 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6111 Remote Similarity NPD6903 Approved
0.6111 Remote Similarity NPD6672 Approved
0.6111 Remote Similarity NPD5208 Approved
0.6111 Remote Similarity NPD5737 Approved
0.6104 Remote Similarity NPD7331 Phase 2
0.61 Remote Similarity NPD5697 Approved
0.61 Remote Similarity NPD5701 Approved
0.6087 Remote Similarity NPD7087 Discontinued
0.6078 Remote Similarity NPD7290 Approved
0.6078 Remote Similarity NPD7102 Approved
0.6078 Remote Similarity NPD6883 Approved
0.6076 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6076 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6064 Remote Similarity NPD5695 Phase 3
0.6042 Remote Similarity NPD4225 Approved
0.6042 Remote Similarity NPD5696 Approved
0.604 Remote Similarity NPD4730 Approved
0.604 Remote Similarity NPD4729 Approved
0.604 Remote Similarity NPD5128 Approved
0.604 Remote Similarity NPD6011 Approved
0.6024 Remote Similarity NPD6117 Approved
0.6022 Remote Similarity NPD5133 Approved
0.602 Remote Similarity NPD7632 Discontinued
0.6019 Remote Similarity NPD6650 Approved
0.6019 Remote Similarity NPD8130 Phase 1
0.6019 Remote Similarity NPD6617 Approved
0.6019 Remote Similarity NPD6649 Approved
0.6019 Remote Similarity NPD6847 Approved
0.6019 Remote Similarity NPD6869 Approved
0.6019 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6 Remote Similarity NPD6938 Clinical (unspecified phase)
0.6 Remote Similarity NPD6939 Phase 2
0.598 Remote Similarity NPD6014 Approved
0.598 Remote Similarity NPD6012 Approved
0.598 Remote Similarity NPD6013 Approved
0.5976 Remote Similarity NPD4058 Approved
0.5976 Remote Similarity NPD5733 Approved
0.5976 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5974 Remote Similarity NPD7341 Phase 2
0.5962 Remote Similarity NPD8297 Approved
0.5962 Remote Similarity NPD6882 Approved

Structure

External Identifiers

PubChem CID   12305858
ChEMBL   CHEMBL376021
ZINC  

Physicochemical Properties

Molecular Weight:  428.40
ALogP:  3.9389
MLogP:  4.65
XLogP:  11.682
# Rotatable Bonds:  14
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  31

Download Data

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