ITCMDBv1
IngredientID 19564

Futoenone

C20H20O5

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19564
Core Entity Id
24928
Source Entity Count
1
Preferred Name
Futoenone
Name En
Pubchem Id
9819306
Smiles Canonical
COC1=C[C@@]23C[C@@H](C[C@@H](c4ccc5c(c4)OCO5)[C@@H]2C)OC3=CC1=O
Molecular Formula
C20H20O5
Molecular Weight
340.3750
Inchikey
SXHVHWXETMBKPP-KXXATPMCSA-N
Inchi
InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1
Isomeric Smiles
C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5
Cas Id
19913-01-0
Ob Score
29.5280
Mol Logp
3.3109
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.8270
Polar Surface Area
53.9900
Molecular Volume
262.7300
Alogp
2.5230

Names

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

Name
Futoenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Futoenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Futoenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Futoenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Futoenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Futoenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kadsura Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Futoenone
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Futoenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Futoenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4S,5R,5aS)-4-(2H-1,3-benzodioxol-5-yl)-7-methoxy-5-methyl-2,3,4,5-tetrahydro-8H-2,5a-methano-1-benzoxepin-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4S,5R,5aS)-4-(2H-1,3-benzodioxol-5-yl)-7-methoxy-5-methyl-2,3,4,5-tetrahydro-8H-2,5a-methano-1-benzoxepin-8-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2alpha,4alpha,5beta,5aalpha)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2alpha,4alpha,5beta,5aalpha)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
19913-01-0
Role
alias
Source
HERB_v2
Preferred
No
Name
19913-01-0
Role
alias
Source
TCMBank
Preferred
No
Name
19913-01-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
19913-01-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949051
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032949051
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:132647
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132647
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:132647
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132647
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL295191
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL295191
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL295191
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL295191
Role
alias
Source
itcmdb_public
Preferred
No
Name
D09EUH
Role
alias
Source
TCMBank
Preferred
No
Name
D09EUH
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID201107665
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201107665
Role
alias
Source
HERB_v2
Preferred
No
Name
Futoenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
HY-N3914
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3914
Role
alias
Source
HERB_v2
Preferred
No
Name
OAS 1136
Role
alias
Source
TCMBank
Preferred
No
Name
OAS 1136
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL3468519
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL3468519
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3468519
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3468519
Role
alias
Source
HERB_v2
Preferred
No
Name
SXHVHWXETMBKPP-KXXATPMCSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
SXHVHWXETMBKPP-KXXATPMCSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SXHVHWXETMBKPP-KXXATPMCSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SXHVHWXETMBKPP-KXXATPMCSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC29395822
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC29395822
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

海风藤HAI FENG TENGKadsura Pepper(-)-Futoenone(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one(2S,4S,5R,5aS)-4-(2H-1,3-benzodioxol-5-yl)-7-methoxy-5-methyl-2,3,4,5-tetrahydro-8H-2,5a-methano-1-benzoxepin-8-one(2alpha,4alpha,5beta,5aalpha)-4-(1,3-Benzodioxol-5-yl)-2,3,4,5-tetrahydro-7-methoxy-5-methyl-8H-2,5a-methano-1-benzoxepin-8-one19913-01-0AKOS032949051CHEBI:132647CHEMBL295191D09EUHDTXSID201107665HY-N3914OAS 1136SCHEMBL3468519SXHVHWXETMBKPP-KXXATPMCSA-NZINC29395822

Cross References

Trusted external identifiers retained for this final record.

Cas
19913-01-0
Herb
HBIN026943
Npass
NPC178290
Tcmid
8035
Tcmsp
MOL000311
Sym Map
SMIT00029
Tcm Id
4229
Pub Chem
9819306
Tcmbank
TCMBANKIN040005
Etcm Ingredient
Futoenone
Itcmdb Generated
ITX-INGREDIENT-A7A161783001

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16385
Jx
1.51285
Jy
1.5786
Bic
0.81178
Cic
0.47999
Phi
3.31006
Sic
0.89663
Log D
2.523
Sc 0
25
Sc 1
29
Sc 2
45
Type
Other ingredients
Alog P
2.523
Chi 0
17.1814
Chi 1
12.1033
Chi 2
11.5338
In Ch I
InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1
Mol Wt
340.3750000000001
Pmi X
143.827
Cas Id
19913-01-0
Energy
62.91
Sc 3 C
13
Sc 3 P
67
Smiles
C1([H])=C2[C@@]3(C([H])([H])[C@]([H])(O2)C([H])([H])[C@@]([H])(c4c([H])c(OC([H])([H])O5)c5c([H])c4[H])[C@]3([H])C([H])([H])[H])C([H])=C(OC([H])([H])[H])C1=O
Zagreb
148
37 Flag
37
Chi 3 C
2.07795
Chi 3 P
10.8176
Chi V 0
14.2814
Chi V 1
8.70098
Chi V 2
7.31347
C Count
20
Kappa 1
17.1225
Kappa 2
6.26962
Kappa 3
2.58765
Mol Log P
3.310900000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
92.724
Chi 3 Ch
0
Dipole X
0.22565
Dipole Y
-0.48163
Dipole Z
-0.83538
Iac Mean
1.39214
In Ch Ikey
SXHVHWXETMBKPP-KXXATPMCSA-N
Is Chiral
0
Ob Score
29.52829.5284057629.528406
Suppress
0
Tcm Name
海风藤
Admet Bbb
-0.213
Chi V 3 C
1.19853
Chi V 3 P
6.18912
Es Sum D O
12.159
Es Sum T N
0
E Adj Equ
412.803
E Adj Mag
584.267
Hba Count
5
Hbd Count
0
Iac Total
62.6466
Jurs Rasa
0.71775
Jurs Rncg
0.18012
Jurs Rncs
3.78283
Jurs Rpcg
0.22399
Jurs Rpcs
1.29843
Jurs Rpsa
0.28224
Jurs Sasa
500.379
Jurs Tasa
359.149
Jurs Tpsa
141.229
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
81.2048
Shadow Xz
62.627
Shadow Yz
39.3101
Shadow Nu
2.24242
Tcm Name2
HAI FENG TENG
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3189.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.99031
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
22.438
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4638
Kappa 2 Am
5.35132
Kappa 3 Am
2.1333
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.189
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.841
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.616
Es Sum Dss C
1.118
Es Sum S Ch3
3.794
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-127.945
Jurs Dpsa 3
64.1269
Jurs Fnsa 1
0.62784
Jurs Fnsa 2
-1.20621
Jurs Fnsa 3
-0.09686
Jurs Fpsa 1
0.37215
Jurs Fpsa 2
0.34922
Jurs Fpsa 3
0.03129
Jurs Pnsa 1
314.162
Jurs Pnsa 2
-603.559
Jurs Pnsa 3
-48.4655
Jurs Ppsa 1
186.217
Jurs Ppsa 3
15.6614
Jurs Wnsa 1
157.2
Jurs Wnsa 2
-302.008
Jurs Wnsa 3
-24.2511
Jurs Wpsa 1
93.1789
Jurs Wpsa 3
7.83663
Num Pi Bonds
0
Tcm Name En
Kadsura Pepper
Admet Psa 2 D
53.021
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.12
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.732
Es Sum Sss Nh
0
Es Sum Ssss C
-0.261
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.523
Admet Ext Ppb
-1.17015
Drug Likeness
0.827
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
24
Organic Count
25
Rad Of Gyration
3.19627
Shadow Xyfrac
0.62821
Shadow Xzfrac
0.61803
Shadow Yzfrac
0.68194
Strain Energy
32.76
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
340.131
Molecular Sasa
510.941
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0742
Shadow Ylength
8.57512
Shadow Zlength
6.72225
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1[C@H](C[C@H]2C[C@@]13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5
Molecular Savol
447.905
Molecule Weight
340.4
Num Atom Classes
25
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.02592
Admet Solubility
-4.573
Canonical Smiles
CC1C(CC2CC13C=C(C(=O)C=C3O2)OC)C4=CC5=C(C=C4)OCO5
Herb Alias Names
19913-01-0(1S,8S,10S,11R)-10-(1,3-benzodioxol-5-yl)-3-methoxy-11-methyl-7-oxatricyclo[6.3.1.01,6]dodeca-2,5-dien-4-one(-)-FutoenoneCHEMBL295191SCHEMBL3468519CHEBI:132647SXHVHWXETMBKPP-KXXATPMCSA-NDTXSID201107665HY-N3914
Minimized Energy
30.15
Molecular Weight
340.130
Molecular Volume
262.73
Molecular Weight
340.37
Molecule Formula
C20H20O5
Num Macro Chains
0
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.821
Admet Ext Hepatotoxic
-1.4599
Admet Unknown Alog P98
0
Molecular Surface Area
317.67
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.132
Admet Ext Ppb Applicability#Md
11.6989
Fda Maximum Daily Dose (Fdamdd)
0.910
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.7416
Admet Ext Ppb Applicability#Mdpvalue
0.175293
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
13.6595
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.827