ITCMDBv1
IngredientID 19469

Fukinanolide

C15H22O2

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19469
Core Entity Id
24822
Source Entity Count
1
Preferred Name
Fukinanolide
Name En
Pubchem Id
442173
Smiles Canonical
C=C1COC(=O)[C@@]12C[C@H]1CCC[C@H](C)[C@@]1(C)C2
Molecular Formula
C15H22O2
Molecular Weight
234.3390
Inchikey
OVXAYHNZXBOVPV-QMGNLALYSA-N
Inchi
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
Isomeric Smiles
C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C
Cas Id
Ob Score
Mol Logp
3.3221
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4750
Polar Surface Area
26.3000
Molecular Volume
209.2200
Alogp
3.3890

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Bakkenolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bakkenolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bakkenolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bakkenolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fukinanolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fukinanolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fukinanolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fukinanolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
驴蹄草叶橐吾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LV TI CAO YE TUO WU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Butterbur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Marshmarigold-li ke Goldenray*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Bakkenolide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
19906-72-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19906-72-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BAKKENOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
BAKKENOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Bakkenolid A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bakkenolid A
Role
alias
Source
HERB_v2
Preferred
No
Name
Bakkenolide A
Role
alias
Source
HERB_v2
Preferred
No
Name
FUKINANOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
FUKINANOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fukinanolid
Role
alias
Source
HERB_v2
Preferred
No
Name
Fukinanolid
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 292655
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 292655
Role
alias
Source
itcmdb_public
Preferred
No
Name
T86ZPP5FMQ
Role
alias
Source
HERB_v2
Preferred
No
Name
T86ZPP5FMQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-T86ZPP5FMQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T86ZPP5FMQ
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Bakkenolide A蜂斗菜驴蹄草叶橐吾FENG DOU CAILV TI CAO YE TUO WUJapanese ButterburMarshmarigold-li ke Goldenray*(+)-Bakkenolide A19906-72-0BAKKENOLIDEBakkenolid AFukinanolidNSC 292655T86ZPP5FMQUNII-T86ZPP5FMQ

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017534HBIN026815
Npass
NPC197222NPC74898
Tcmid
211921227985
Pub Chem
442173
Tcmbank
TCMBANKIN020410TCMBANKIN055201TCMBANKIN060605
Etcm Ingredient
Bakkenolide AFukinanolide
Itcmdb Generated
ITX-INGREDIENT-2BBB725906B0ITX-INGREDIENT-3E63EA8A9DF5ITX-INGREDIENT-5B446F1E8567ITX-INGREDIENT-C0A34C4C2473

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.61687
Jx
1.94857
Jy
1.99257
Bic
0.82345
Cic
0.47058
Phi
2.31967
Sic
0.88487
Log D
3.389
Sc 0
17
Sc 1
19
Sc 2
31
Alog P
3.389
Chi 0
12.2591
Chi 1
7.98865
Chi 2
8.0282
In Ch I
InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12+,14+,15+/m0/s1
Mol Wt
234.3389999999999
Pmi X
77.934277.9836
Energy
58.3460.12
Sc 3 C
12
Sc 3 P
46
Smiles
C1([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@]2(C(=C([H])[H])C([H])([H])OC2=O)C3([H])[H])[C@@]3(C([H])([H])[H])[C@](C([H])([H])[H])([H])C1([H])[H]CC1CCCC2C1(CC3(C2)C(=C)COC3=O)C[C@@]12(C([H])([H])[H])[C@@]([H])(C([H])([H])[C@]3(C(=C([H])[H])C([H])([H])OC3=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]
Zagreb
100
Chi 3 C
1.97385
Chi 3 P
7.58016
Chi V 0
10.9209
Chi V 1
6.84413
Chi V 2
6.67738
Kappa 1
12.0554
Kappa 2
3.74609
Kappa 3
1.48204
Mol Log P
3.322100000000002
Sc 3 Ch
0
Alog P Mr
66.476
Chi 3 Ch
0
Dipole X
-3.251360.52028
Dipole Y
-2.46925-4.05825
Dipole Z
-0.00228-0.17348
Iac Mean
1.21589
In Ch Ikey
OVXAYHNZXBOVPV-QMGNLALYSA-N
Is Chiral
0
Tcm Name
蜂斗菜驴蹄草叶橐吾
Admet Bbb
0.479
Chi V 3 C
1.63467
Chi V 3 P
5.97067
Es Sum D O
12.117
Es Sum T N
0
E Adj Equ
238.867
E Adj Mag
369.16
Hba Count
2
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.829580.8333
Jurs Rncg
0.27274
Jurs Rncs
6.42916.77978
Jurs Rpcg
0.63188
Jurs Rpcs
2.747093.05232
Jurs Rpsa
0.166690.17041
Jurs Sasa
381.688383.46
Jurs Tasa
316.641319.539
Jurs Tpsa
63.920765.0467
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
58.477259.3226
Shadow Xz
43.074344.5902
Shadow Yz
34.241734.5766
Shadow Nu
1.603711.66232
Tcm Name2
FENG DOU CAILV TI CAO YE TUO WU
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3153.mol2/TCM_database/2003_3d_all/788.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
4.08274.09513
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.25
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4598
Kappa 2 Am
3.4411
Kappa 3 Am
1.33474
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.108
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.037
Es Sum S Ch3
4.739
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.941-293.129
Jurs Dpsa 3
37.38437.6771
Jurs Fnsa 1
0.87850.88221
Jurs Fnsa 2
-1.00106-1.00529
Jurs Fnsa 3
-0.08609-0.08676
Jurs Fpsa 1
0.117780.12149
Jurs Fpsa 2
0.050620.05222
Jurs Fpsa 3
0.01140.01195
Jurs Pnsa 1
335.314338.295
Jurs Pnsa 2
-382.089-385.485
Jurs Pnsa 3
-33.0093-33.1145
Jurs Ppsa 1
45.165446.373
Jurs Ppsa 3
4.374674.56257
Jurs Wnsa 1
127.985129.722
Jurs Wnsa 2
-145.839-147.818
Jurs Wnsa 3
-12.6394-12.6578
Jurs Wpsa 1
17.319117.7
Jurs Wpsa 3
1.677511.74147
Num Pi Bonds
0
Tcm Name En
Japanese ButterburMarshmarigold-li ke Goldenray*
Admet Psa 2 D
26.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.331
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.412
Es Sum Sss Nh
0
Es Sum Ssss C
0.002
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.389
Admet Ext Ppb
-4.26683
Drug Likeness
0.475
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.121052.12162
Shadow Xyfrac
0.71650.71698
Shadow Xzfrac
0.650940.65122
Shadow Yzfrac
0.679870.6875
Strain Energy
12.4514.14
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
234.162
Molecular Sasa
407.514
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.478910.4881
Shadow Ylength
7.783287.8941
Shadow Zlength
6.309286.53415
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CCC[C@H]2[C@@]1(C[C@]3(C2)C(=C)COC3=O)C
Molecular Savol
349.084
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13277
Admet Solubility
-4.899
Canonical Smiles
CC1CCCC2C1(CC3(C2)C(=C)COC3=O)C
Herb Alias Names
19906-72-0Bakkenolid AFukinanolidBAKKENOLIDEFUKINANOLIDE(+)-Bakkenolide AUNII-T86ZPP5FMQT86ZPP5FMQNSC 292655
Minimized Energy
44.247.67
Molecular Weight
234.160
Molecular Volume
209.22212.31
Molecular Weight
234.33 g/mol234.334
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.668
Admet Ext Hepatotoxic
-7.78049
Admet Unknown Alog P98
0
Molecular Surface Area
254.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
9.34448
Fda Maximum Daily Dose (Fdamdd)
0.1020.202
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.27995
Admet Ext Ppb Applicability#Mdpvalue
0.986977
Molecular Fractional Polar Surface Area
0.103
Admet Ext Hepatotoxic Applicability#Md
9.3872
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.293633
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.276127
Quantitative Estimate Of Drug Likeness（Qed）
0.475