ITCMDBv1
IngredientID 19110

Farnesiferol b

C24H30O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19110
Core Entity Id
24421
Source Entity Count
1
Preferred Name
Farnesiferol b
Name En
Pubchem Id
131750875
Smiles Canonical
C=C1CC[C@@H](O)C(C)(C)[C@H]1CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
Molecular Formula
C24H30O4
Molecular Weight
382.5000
Inchikey
XXKXCRGLMFAXTK-NOWJHPSZSA-N
Inchi
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20-,22+/m1/s1
Isomeric Smiles
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H]3C(=C)CC[C@@H](C3(C)C)O
Cas Id
Ob Score
Mol Logp
5.2516
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.5470
Polar Surface Area
55.7600
Molecular Volume
326.5300
Alogp
5.3780

Names

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

Name
Farnesiferol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Farnesiferol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Farnesiferol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Farnesiferol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Farnesiferol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Farnesiferol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
阿魏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asafetida Giantfennel Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-5-((1R,3S)-3-HYDROXY-2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-3-METHYL-2-PENTEN-1-YL)OXY)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-5-((1R,3S)-3-HYDROXY-2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-3-METHYL-2-PENTEN-1-YL)OXY)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-(((2E)-5-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-3-methyl-2-pentenyl)oxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-(((2E)-5-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-3-methyl-2-pentenyl)oxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
54990-68-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
54990-68-0
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:190042
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:190042
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001317218
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001317218
Role
alias
Source
HERB_v2
Preferred
No
Name
JJ74M033DI
Role
alias
Source
itcmdb_public
Preferred
No
Name
JJ74M033DI
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27281530
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27281530
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-JJ74M033DI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JJ74M033DI
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

阿魏A WEIAsafetida Giantfennel Resin2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-5-((1R,3S)-3-HYDROXY-2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-3-METHYL-2-PENTEN-1-YL)OXY)-2H-1-Benzopyran-2-one, 7-(((2E)-5-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-3-methyl-2-pentenyl)oxy)-54990-68-07-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-oneCHEBI:190042DTXSID001317218JJ74M033DIQ27281530UNII-JJ74M033DI

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026383
Tcmid
7731
Sym Map
SMIT23909
Pub Chem
1317508751779468
Tcmbank
TCMBANKIN038274
Etcm Ingredient
Farnesiferol B
Itcmdb Generated
ITX-INGREDIENT-5A113D1EA008ITX-INGREDIENT-DCA032B8A72C

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.01218
Jx
1.48885
Jy
1.5364
Bic
0.77017
Cic
0.79516
Phi
6.33352
Sic
0.83459
Log D
5.378
Sc 0
28
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
5.378
Chi 0
20.3112
Chi 1
13.2689
Chi 2
12.6144
In Ch I
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13+/t20-,22+/m1/s1
Mol Wt
382.5000000000002
Pmi X
111.646
Energy
24.99
Sc 3 C
12
Sc 3 P
54
Smiles
C1([H])([H])C([H])([H])C(=C([H])[H])[C@]([H])(C([H])([H])C([H])([H])\C(=C([H])\C([H])([H])Oc2c([H])c(OC(=O)C([H])=C3[H])c3c([H])c2[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Zagreb
146
Chi 3 C
2.58316
Chi 3 P
10.2313
Chi V 0
17.0334
Chi V 1
9.95219
Chi V 2
8.44089
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
5.79561
Mol Log P
5.251600000000006
Sc 3 Ch
0
Version
v2
Alog P Mr
112.422
Chi 3 Ch
0
Dipole X
-4.14476
Dipole Y
21.2502
Dipole Z
0.69059
Iac Mean
1.28477
In Ch Ikey
XXKXCRGLMFAXTK-NOWJHPSZSA-N
Is Chiral
0
Suppress
0
Tcm Name
阿魏
Admet Bbb
0.622
Chi V 3 C
1.7109
Chi V 3 P
6.09232
Es Sum D O
11.35
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
74.5171
Jurs Rasa
0.7862
Jurs Rncg
0.19592
Jurs Rncs
7.43156
Jurs Rpcg
0.47377
Jurs Rpcs
4.46274
Jurs Rpsa
0.21379
Jurs Sasa
622.398
Jurs Tasa
489.332
Jurs Tpsa
133.066
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
109.313
Shadow Xz
71.2371
Shadow Yz
31.3552
Shadow Nu
3.61186
Tcm Name2
A WEI
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3047.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
21.6617
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
10.347
Es Sum Ss O
10.993
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7173
Kappa 2 Am
8.55994
Kappa 3 Am
4.89508
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.503
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.078
Es Sum Aas N
0
Es Sum D Ch2
4.25
Es Sum Dds N
0
Es Sum Ds Ch
5.239
Es Sum Dss C
2.158
Es Sum S Ch3
6.4
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-447.533
Jurs Dpsa 3
64.6567
Jurs Fnsa 1
0.85952
Jurs Fnsa 2
-1.72194
Jurs Fnsa 3
-0.09421
Jurs Fpsa 1
0.14047
Jurs Fpsa 2
0.08611
Jurs Fpsa 3
0.00967
Jurs Pnsa 1
534.966
Jurs Pnsa 2
-1071.73
Jurs Pnsa 3
-58.6361
Jurs Ppsa 1
87.4325
Jurs Ppsa 3
6.02058
Jurs Wnsa 1
332.962
Jurs Wnsa 2
-667.043
Jurs Wnsa 3
-36.495
Jurs Wpsa 1
54.4178
Jurs Wpsa 3
3.7472
Num Pi Bonds
0
Tcm Name En
Asafetida Giantfennel Resin
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.143
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.076
Es Sum Sss Nh
0
Es Sum Ssss C
-0.124
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
5.378
Admet Ext Ppb
0.606627
Drug Likeness
0.547
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
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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
4
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
17
Organic Count
28
Rad Of Gyration
4.80951
Shadow Xyfrac
0.63084
Shadow Xzfrac
0.61533
Shadow Yzfrac
0.65356
Strain Energy
20.4
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
382.214
Molecular Sasa
622.078
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.4486
Shadow Ylength
8.47395
Shadow Zlength
5.6615
Admet Bbb Level
1
Isomeric Smiles
C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@@H]3C(=C)CC[C@@H](C3(C)C)O
Molecular Savol
540.552
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.46957
Admet Solubility
-5.66
Canonical Smiles
CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(=C)CCC(C3(C)C)O
Herb Alias Names
54990-68-0JJ74M033DIUNII-JJ74M033DI7-[(E)-5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one2H-1-BENZOPYRAN-2-ONE, 7-(((2E)-5-((1R,3S)-3-HYDROXY-2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-3-METHYL-2-PENTEN-1-YL)OXY)-2H-1-Benzopyran-2-one, 7-(((2E)-5-((1R,3S)-3-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)-3-methyl-2-pentenyl)oxy)-CHEBI:190042DTXSID001317218Q27281530
Minimized Energy
4.59
Molecular Weight
382.210
Molecular Volume
326.53
Molecular Weight
382.493
Num Macro Chains
0
Molecular Formula
C24H30O4
Molecular Formula
C24H30O4
Molecular Formula
C24H30O4
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-6.393
Admet Ext Hepatotoxic
-7.18217
Admet Unknown Alog P98
0
Molecular Surface Area
416.52
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.146
Admet Ext Ppb Applicability#Md
12.4845
Fda Maximum Daily Dose (Fdamdd)
0.988
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5505
Admet Ext Ppb Applicability#Mdpvalue
0.027952
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
12.1497
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00757
Admet Ext Hepatotoxic Applicability#Mdpvalue
8.7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.547