ITCMDBv1
IngredientID 9742

Aframodial

C20H30O3

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9742
Core Entity Id
13996
Source Entity Count
1
Preferred Name
Aframodial
Name En
Pubchem Id
131752056
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])\C([H])=C(\C([H])=O)/C([H])([H])C([H])=O)[C@@]2(OC2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[ H]
Molecular Formula
C20H30O3
Molecular Weight
318.4570
Inchikey
ZAWCPGMKVKTLKI-NOFOYWHNSA-N
Inchi
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16-,17+,19-,20+/m0/s1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(\CC=O)/C=O)CO3)(C)C
Cas Id
Ob Score
Mol Logp
4.1024
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.4350
Polar Surface Area
46.6700
Molecular Volume
287.0900
Alogp
3.3470

Names

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

Name
Aframodial
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-8beta,17-epoxylabd-12-ene-15,16-dial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-8beta,17-epoxylabd-12-ene-15,16-dial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-8beta,17-epoxylabd-12-ene-15,16-dial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aframodial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aframodial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aframodial
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aframodial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aframodial
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG;GAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger;Common Ginger Dried Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,E)-8,20-Epoxylabd-12-ene-15,16-dial
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8S,E)-8,20-Epoxylabd-12-ene-15,16-dial
Role
alias
Source
SymMap_v2
Preferred
No
Name
(8S,E)-8,20-Epoxylabd-12-ene-15,16-dial
Role
alias
Source
HERB_v2
Preferred
No
Name
71641-23-1
Role
alias
Source
HERB_v2
Preferred
No
Name
71641-23-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aframodial
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aframodial
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aframodial
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463904
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463904
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL463904
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501318380
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501318380
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-8beta,17-epoxylabd-12-ene-15,16-dial生姜SHENG JIANG;GAN JIANGFresh Common Ginger;Common Ginger Dried Rhizome(2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial(8S,E)-8,20-Epoxylabd-12-ene-15,16-dial71641-23-1CHEMBL463904DTXSID501318380

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014781HBIN024740
Npass
NPC283789
Tcmid
309526757161
Sym Map
SMIT14183SMIT15290
Pub Chem
131752056216689749905088
Tcmbank
TCMBANKIN051278TCMBANKIN055008
Etcm Ingredient
Aframodial
Itcmdb Generated
ITX-INGREDIENT-078D3FD8EDDBITX-INGREDIENT-4F89107202AAITX-INGREDIENT-79749D859D3C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63814
Jx
1.85099
Jy
1.89156
Bic
0.75678
Cic
0.88541
Phi
4.28614
Sic
0.80426
Log D
3.347
Sc 0
23
Sc 1
25
Sc 2
39
Type
Other ingredients
Alog P
3.347
Chi 0
16.7173
Chi 1
10.8779
Chi 2
10.4945
In Ch I
InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16-,17+,19-,20+/m0/s1
Mol Wt
318.4570000000001
Pmi X
215.455
Energy
76.58
Sc 3 C
15
Sc 3 P
52
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])\C([H])=C(\C([H])=O)/C([H])([H])C([H])=O)[C@@]2(OC2([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[ H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])\C([H])=C(\C([H])=O)/C([H])([H])C([H])=O)[C@]2(C([H])([H])O2)C([H])([H])C3([H])[H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H]) [H]
Zagreb
128
Chi 3 C
2.76128
Chi 3 P
8.52217
Chi V 0
14.7683
Chi V 1
9.09701
Chi V 2
8.84863
Kappa 1
17.8112
Kappa 2
6.37869
Kappa 3
3.25443
Mol Log P
4.102400000000003
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
91.748
Chi 3 Ch
0.25
Dipole X
-1.18682
Dipole Y
-5.63844
Dipole Z
1.16697
Iac Mean
1.2298
In Ch Ikey
ZAWCPGMKVKTLKI-NOFOYWHNSA-N
Is Chiral
0
Suppress
0
Tcm Name
大良姜生姜
Admet Bbb
0.192
Chi V 3 C
2.47828
Chi V 3 P
7.02017
Es Sum D O
21.868
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
3
Hbd Count
0
Iac Total
65.1796
Jurs Rasa
0.75132
Jurs Rncg
0.23666
Jurs Rncs
7.30291
Jurs Rpcg
0.30799
Jurs Rpcs
8.48037
Jurs Rpsa
0.24867
Jurs Sasa
512.738
Jurs Tasa
385.234
Jurs Tpsa
127.504
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
82.196
Shadow Xz
60.0232
Shadow Yz
42.7557
Shadow Nu
2.23798
Tcm Name2
DA LIANG JIANGSHENG JIANG;GAN JIANG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/207.mol2/TCM_database/2003_3d_all/2811.mol2
Reference
2983, 1139, 1140
Chi V 3 Ch
0.14433
Dipole Mag
5.87896
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
5.97
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8824
Kappa 2 Am
5.83929
Kappa 3 Am
2.92791
Num Hdonors
0
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.658
Es Sum Dss C
0.621
Es Sum S Ch3
7.313
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.907
Jurs Dpsa 3
64.7203
Jurs Fnsa 1
0.77295
Jurs Fnsa 2
-1.20598
Jurs Fnsa 3
-0.10492
Jurs Fpsa 1
0.22704
Jurs Fpsa 2
0.10736
Jurs Fpsa 3
0.0213
Jurs Pnsa 1
396.323
Jurs Pnsa 2
-618.349
Jurs Pnsa 3
-53.7944
Jurs Ppsa 1
116.416
Jurs Ppsa 3
10.9259
Jurs Wnsa 1
203.21
Jurs Wnsa 2
-317.051
Jurs Wnsa 3
-27.5825
Jurs Wpsa 1
59.6907
Jurs Wpsa 3
5.60213
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger;Common Ginger Dried Rhizome GaIanga GaIangaI
Admet Psa 2 D
43.531
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
8.241
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.192
Es Sum Sss Nh
0
Es Sum Ssss C
0.716
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.347
Admet Ext Ppb
1.57383
Drug Likeness
0.435
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
3
Es Count Dss C
1
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
30
Num Ring Bonds
14
Organic Count
23
Rad Of Gyration
2.87374
Shadow Xyfrac
0.58808
Shadow Xzfrac
0.5996
Shadow Yzfrac
0.6846
Strain Energy
12.52
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
318.219
Molecular Sasa
526.417
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9677
Shadow Ylength
9.33804
Shadow Zlength
6.68801
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(\CC=O)/C=O)CO3)(C)C
Molecular Savol
452.072
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.709684
Admet Solubility
-4.682
Canonical Smiles
CC1(CCCC2(C1CCC3(C2CC=C(CC=O)C=O)CO3)C)C
Herb Alias Names
(8S,E)-8,20-Epoxylabd-12-ene-15,16-dialCHEMBL463904DTXSID50131838071641-23-1(2E)-2-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
Minimized Energy
64.06
Molecular Weight
318.220
Molecular Volume
287.09
Molecular Weight
318.45
Molecule Formula
C20H30O3
Num Macro Chains
0
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.92
Admet Ext Hepatotoxic
-8.76921
Admet Unknown Alog P98
0
Molecular Surface Area
363.56
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
3
Molecular Polar Surface Area
46.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
9.83414
Fda Maximum Daily Dose (Fdamdd)
0.766
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.83966
Admet Ext Ppb Applicability#Mdpvalue
0.937911
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
11.1463
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.146724
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003852
Quantitative Estimate Of Drug Likeness（Qed）
0.435