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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19507
- Core Entity Id
- 24864
- Source Entity Count
- 1
- Preferred Name
- Furanofukinol
- Name En
- Pubchem Id
- 12309961
- Smiles Canonical
- Cc1coc2c1[C@@H](O)[C@@]1(C)[C@H](CC[C@@H](O)[C@@H]1C)C2
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- JWKRZHJQYDUUNQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3
- Isomeric Smiles
- CC1C(CCC2C1(C(C3=C(C2)OC=C3C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5908
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7440
- Polar Surface Area
- 53.6000
- Molecular Volume
- 218.1400
- Alogp
- 2.1690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Furanofukinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Furanofukinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Furanofukinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Furanofukinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Butterbur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,6beta)-Furanoeremophilane-3,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,6beta)-Furanoeremophilane-3,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174298
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174298
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蜂斗菜FENG DOU CAIJapanese Butterbur(3beta,6beta)-Furanoeremophilane-3,6-diol3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4,6-diolCHEBI:174298
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026864
Npass
NPC20985
Tcmid
8017
Pub Chem
1230996121602832
Tcmbank
TCMBANKIN042029
Etcm Ingredient
Furanofukinol
Itcmdb Generated
ITX-INGREDIENT-7FB1885F0EA3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57243
Jx
2.04547
Jy
2.10679
Bic
0.79531
Cic
0.59749
Phi
2.61563
Sic
0.85671
Log D
2.169
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.169
Chi 0
13.077
Chi 1
8.45825
Chi 2
8.3227
In Ch I
InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3
Mol Wt
250.338
Pmi X
82.391
Energy
52.53
Sc 3 C
11
Sc 3 P
48
Smiles
c12c(oc([H])c1C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])[C@]2([H])O[H]
Zagreb
104
Chi 3 C
1.82307
Chi 3 P
8.02474
Chi V 0
11.3107
Chi V 1
6.88858
Chi V 2
6.35854
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.66666
Mol Log P
2.590820000000001
Sc 3 Ch
0
Alog P Mr
69.394
Chi 3 Ch
0
Dipole X
2.04107
Dipole Y
-1.93758
Dipole Z
-0.12054
Iac Mean
1.28528
In Ch Ikey
JWKRZHJQYDUUNQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蜂斗菜
Admet Bbb
-0.341
Chi V 3 C
1.36586
Chi V 3 P
5.64644
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
1
Hbd Count
2
Iac Total
51.4114
Jurs Rasa
0.7636
Jurs Rncg
0.28336
Jurs Rncs
12.7516
Jurs Rpcg
0.31583
Jurs Rpcs
2.21216
Jurs Rpsa
0.23639
Jurs Sasa
398.853
Jurs Tasa
304.565
Jurs Tpsa
94.2886
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
63.1153
Shadow Xz
47.2859
Shadow Yz
34.0613
Shadow Nu
1.78102
Tcm Name2
FENG DOU CAI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/3178.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.81686
Es Sum Aa N
0
Es Sum Aa O
5.59
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.935
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2449
Kappa 2 Am
3.84497
Kappa 3 Am
1.47262
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
1.745
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.949
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
6.184
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-269.395
Jurs Dpsa 3
47.7849
Jurs Fnsa 1
0.83771
Jurs Fnsa 2
-1.16116
Jurs Fnsa 3
-0.11108
Jurs Fpsa 1
0.16228
Jurs Fpsa 2
0.04497
Jurs Fpsa 3
0.00873
Jurs Pnsa 1
334.124
Jurs Pnsa 2
-463.13
Jurs Pnsa 3
-44.3014
Jurs Ppsa 1
64.729
Jurs Ppsa 3
3.48347
Jurs Wnsa 1
133.266
Jurs Wnsa 2
-184.721
Jurs Wnsa 3
-17.6698
Jurs Wpsa 1
25.8174
Jurs Wpsa 3
1.38939
Num Pi Bonds
0
Tcm Name En
Japanese Butterbur
Admet Psa 2 D
54.185
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.703
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.29
Es Sum Sss Nh
0
Es Sum Ssss C
-0.237
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
2.169
Admet Ext Ppb
-0.255101
Drug Likeness
0.744
Es Count Aa Ch
1
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
0
Es Count Dss C
0
Es Count S Ch3
3
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.38984
Shadow Xyfrac
0.71766
Shadow Xzfrac
0.62095
Shadow Yzfrac
0.68979
Strain Energy
15.45
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
423.959
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6458
Shadow Ylength
7.55167
Shadow Zlength
6.53882
Admet Bbb Level
2
Isomeric Smiles
CC1C(CCC2C1(C(C3=C(C2)OC=C3C)O)C)O
Molecular Savol
365.067
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.77139
Admet Solubility
-2.807
Canonical Smiles
CC1C(CCC2C1(C(C3=C(C2)OC=C3C)O)C)O
Herb Alias Names
(3beta,6beta)-Furanoeremophilane-3,6-diolCHEBI:1742983,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4,6-diol
Minimized Energy
37.08
Molecular Weight
250.160
Molecular Volume
218.14
Molecular Weight
250.333
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
104.393
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.423
Admet Ext Hepatotoxic
-3.22937
Admet Unknown Alog P98
0
Molecular Surface Area
267.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
53.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
13.2718
Fda Maximum Daily Dose (Fdamdd)
0.583
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.3621
Admet Ext Ppb Applicability#Mdpvalue
0.002122
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
12.3762
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.744