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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13188
- Core Entity Id
- 17828
- Source Entity Count
- 1
- Preferred Name
- Bupleurynol
- Name En
- Pubchem Id
- 5315554
- Smiles Canonical
- CCCCCCC=CC=CC#CC#CCC=CCO
- Molecular Formula
- C18H24O
- Molecular Weight
- 256.3890
- Inchikey
- NSVMMMROPMMCOH-LLBVTOMBSA-N
- Inchi
- InChI=1S/C18H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-10,16-17,19H,2-6,15,18H2,1H3/b8-7+,10-9+,17-16-
- Isomeric Smiles
- CCCCCC/C=C/C=C/C#CC#CC/C=C\CO
- Cas Id
- Ob Score
- Mol Logp
- 4.0146
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3010
- Polar Surface Area
- 20.2300
- Molecular Volume
- 251.4100
- Alogp
- 5.5140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bupleurynol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bupleurynol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bupleurynol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bupleurynol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z,9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z,9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1086773
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1086773
Role
alias
Source
HERB_v2
Preferred
No
Name
大叶柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bigleaf Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z,9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-olCHEMBL1086773大叶柴胡DA YE CHAI HUBigleaf Thorowax
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019045
Npass
NPC180575
Tcmid
2758
Pub Chem
5315554
Tcmbank
TCMBANKIN027062TCMBANKIN055281
Etcm Ingredient
Bupleurynol
Itcmdb Generated
ITX-INGREDIENT-BFFDC45286D2ITX-INGREDIENT-9916B362201C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43162
Jx
3.59849
Jy
3.62087
Bic
0.73895
Cic
0.8163
Phi
14.8416
Sic
0.80783
Log D
5.514
Sc 0
19
Sc 1
18
Sc 2
17
Alog P
5.514
Chi 0
14.0208
Chi 1
9.41421
Chi 2
6.30329
In Ch I
InChI=1S/C18H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h7-10,16-17,19H,2-6,15,18H2,1H3/b8-7+,10-9+,17-16-
Mol Wt
256.389
Pmi X
36.9505
Energy
59.16
Sc 3 C
0
Sc 3 P
16
Smiles
CCCCCCC=CC=CC#CC#CCC=CCO
Zagreb
70
Chi 3 C
0
Chi 3 P
4.2071
Chi V 0
11.8611
Chi V 1
6.97364
Chi V 2
4.06582
Kappa 1
19
Kappa 2
18
Kappa 3
18
Mol Log P
4.014600000000005
Sc 3 Ch
0
Alog P Mr
88.467
Chi 3 Ch
0
Dipole X
5.36661
Dipole Y
1.0901
Dipole Z
-0.00041
Iac Mean
1.12166
In Ch Ikey
NSVMMMROPMMCOH-LLBVTOMBSA-N
Is Chiral
0
Tcm Name
大叶柴胡
Admet Bbb
1.221
Chi V 3 C
0
Chi V 3 P
2.36614
Es Sum D O
0
Es Sum T N
0
E Adj Equ
156.964
E Adj Mag
172.974
Hba Count
0
Hbd Count
1
Iac Total
48.2316
Jurs Rasa
0.91202
Jurs Rncg
0.31955
Jurs Rncs
17.599
Jurs Rpcg
0.68607
Jurs Rpcs
23.0331
Jurs Rpsa
0.08797
Jurs Sasa
626.041
Jurs Tasa
570.968
Jurs Tpsa
55.0731
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
95.5098
Shadow Xz
78.4102
Shadow Yz
17.3418
Shadow Nu
7.92539
Tcm Name2
DA YE CHAI HU
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/1016.mol2
Reference
81
Chi V 3 Ch
0
Dipole Mag
5.4762
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
8.491
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
11.239
Kappa 1 Am
17.3
Kappa 2 Am
16.3
Kappa 3 Am
16.3
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
11.469
Es Sum Dss C
0
Es Sum S Ch3
2.225
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-505.278
Jurs Dpsa 3
51.4642
Jurs Fnsa 1
0.90355
Jurs Fnsa 2
-1.10908
Jurs Fnsa 3
-0.07772
Jurs Fpsa 1
0.09644
Jurs Fpsa 2
0.00861
Jurs Fpsa 3
0.00448
Jurs Pnsa 1
565.66
Jurs Pnsa 2
-694.327
Jurs Pnsa 3
-48.6552
Jurs Ppsa 1
60.3815
Jurs Ppsa 3
2.80906
Jurs Wnsa 1
354.126
Jurs Wnsa 2
-434.677
Jurs Wnsa 3
-30.4601
Jurs Wpsa 1
37.8013
Jurs Wpsa 3
1.75859
Num Pi Bonds
0
Tcm Name En
Bigleaf Thorowax
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
7.074
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
5.514
Admet Ext Ppb
0.76259
Drug Likeness
0.301
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
0
Es Count Dds N
0
Es Count Ds Ch
6
Es Count Dss C
0
Es Count S Ch3
1
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
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
6.36943
Shadow Xyfrac
0.53594
Shadow Xzfrac
0.85514
Shadow Yzfrac
0.77124
Strain Energy
7.38
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
256.183
Molecular Sasa
559.276
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.9574
Shadow Ylength
6.61071
Shadow Zlength
3.40138
Admet Bbb Level
0
Isomeric Smiles
CCCCCC/C=C/C=C/C#CC#CC/C=C\CO
Molecular Savol
484.963
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.60048
Admet Solubility
-4.068
Canonical Smiles
CCCCCCC=CC=CC#CC#CCC=CCO
Herb Alias Names
(2Z,9E,11E)-octadeca-2,9,11-trien-5,7-diyn-1-olCHEMBL1086773
Minimized Energy
51.78
Molecular Weight
256.180
Molecular Volume
251.41
Molecular Weight
256.383
Num Macro Chains
0
Molecular Formula
C18H24O
Molecular Formula
C18H24O
Molecular Formula
C18H24O
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
11
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.621
Admet Ext Hepatotoxic
-7.4185
Admet Unknown Alog P98
0
Molecular Surface Area
321.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.093
Admet Ext Ppb Applicability#Md
10.8252
Fda Maximum Daily Dose (Fdamdd)
0.195
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4912
Admet Ext Ppb Applicability#Mdpvalue
0.577923
Molecular Fractional Polar Surface Area
0.062
Admet Ext Hepatotoxic Applicability#Md
12.2481
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.054314
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000057
Quantitative Estimate Of Drug Likeness（Qed）
0.301