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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9228
- Core Entity Id
- 13423
- Source Entity Count
- 1
- Preferred Name
- Lomatin; (r)-form,o-angeloyl
- Name En
- Pubchem Id
- 668078
- Smiles Canonical
- CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
- Molecular Formula
- C19H20O5
- Molecular Weight
- 328.3640
- Inchikey
- RRHCDWLSHIIIIT-RILDOFPPSA-N
- Inchi
- InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5+/t15-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
- Cas Id
- 19427-82-8
- Ob Score
- 17.6100
- Mol Logp
- 3.3845
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4800
- Polar Surface Area
- 61.8300
- Molecular Volume
- 268.2200
- Alogp
- 3.9550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(9S)-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[6,5-H]Chromen-9-Yl] (E)-2-Methylbut-2-Enoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lomatin; (r)-form,o-angeloyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lomatin; (r)-form,o-angeloyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(9R)-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[6,5-H]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(9S)-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[6,5-H]Chromen-9-Yl] (E)-2-Methylbut-2-Enoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (E)-2-methylbut-2-enoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(9r)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (z)-2-methylbut-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(9r)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (z)-2-methylbut-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(9s)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (e)-2-methylbut-2-enoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(9s)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] (e)-2-methylbut-2-enoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lomatin; (r)-form,o-angeloyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-2-methylbut-2-enoic acid [(9S)-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-9-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
19427-82-8
Role
alias
Source
HERB_v2
Preferred
No
Name
19427-82-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003337
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003337
Role
alias
Source
HERB_v2
Preferred
No
Name
Jatamansin
Role
alias
Source
HERB_v2
Preferred
No
Name
Jatamansin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002472947
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472947
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPECTRUM1504159
Role
alias
Source
HERB_v2
Preferred
No
Name
SPECTRUM1504159
Role
alias
Source
itcmdb_public
Preferred
No
Name
Selinidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Selinidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000398
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000398
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthogalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthogalin
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00028037
Role
alias
Source
TCMBank
Preferred
No
Name
[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-selinidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
selinidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
[(9S)-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[6,5-H]Chromen-9-Yl] (E)-2-Methylbut-2-Enoate[(9R)-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[6,5-H]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate(E)-2-methylbut-2-enoic acid [(9S)-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-9-yl] ester(E)-2-methylbut-2-enoic acid [(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-9-yl] ester19427-82-8BSPBio_003337JatamansinMLS002472947SPECTRUM1504159SelinidinSpectrum5_000398XanthogalinZINC00028037[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate(-)-selinidin
Cross References
Trusted external identifiers retained for this final record.
Cas
19427-82-8
Herb
HBIN014181HBIN014187HBIN033487HBIN043661
Npass
NPC260265
Tcmid
11831
Tcmsp
MOL010538MOL013098
Sym Map
SMIT11570SMIT13795SMIT16109
Tcm Id
2906157761577715778
Pub Chem
668078668081
Tcmbank
TCMBANKIN022338TCMBANKIN036449TCMBANKIN002561TCMBANKIN009432
Etcm Ingredient
selinidin
Itcmdb Generated
ITX-INGREDIENT-365C0B1FDD2CITX-INGREDIENT-FD88E386334E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
1.88836
Jy
1.98665
Bic
0.77052
Cic
0.69812
Phi
4.25448
Sic
0.84773
Log D
3.955
Sc 0
24
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
3.955
Chi 0
17.4828
Chi 1
11.3137
Chi 2
11.0673
In Ch I
InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5+/t15-/m0/s1InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1
Mol Wt
328.364
Pmi X
154.379
Cas Id
19427-82-8
Energy
28.81
Sc 3 C
12
Sc 3 P
51
Smiles
c12c(C([H])([H])[C@]([H])(OC(\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])=O)C(C([H])([H])[H])(C([H])([H])[H])O1)c(OC(=O)C([H])=C3[H])c3c([H])c2[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.56039
Chi 3 P
9.09578
Chi V 0
14.2125
Chi V 1
7.90244
Chi V 2
6.4903
C Count
19
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.90772
Mol Log P
3.384500000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.244
Chi 3 Ch
0
Dipole X
-1.96292
Dipole Y
2.85291
Dipole Z
-0.05626
Iac Mean
1.39673
In Ch Ikey
RRHCDWLSHIIIIT-NVWZYQMFSA-NRRHCDWLSHIIIIT-RILDOFPPSA-N
Is Chiral
0
Ob Score
17.6117.61002617.6100261187.48287.48226121
Suppress
0
Tcm Name
甘松
Admet Bbb
0.097
Chi V 3 C
1.32762
Chi V 3 P
4.39181
Es Sum D O
23.723
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
5
Hbd Count
0
Iac Total
61.4562
Jurs Rasa
0.77708
Jurs Rncg
0.18832
Jurs Rncs
1.89679
Jurs Rpcg
0.28608
Jurs Rpcs
2.69481
Jurs Rpsa
0.22291
Jurs Sasa
520.299
Jurs Tasa
404.315
Jurs Tpsa
115.984
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
86.7045
Shadow Xz
59.7613
Shadow Yz
36.9899
Shadow Nu
2.42176
Tcm Name2
Nardostachys jatamansi
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/selinidin.mol2
Chi V 3 Ch
0
Dipole Mag
3.46342
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
17.041
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7665
Kappa 2 Am
6.08999
Kappa 3 Am
3.13708
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.706
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.697
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.808
Es Sum Dss C
-0.246
Es Sum S Ch3
7.256
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-320.799
Jurs Dpsa 3
47.7459
Jurs Fnsa 1
0.80828
Jurs Fnsa 2
-1.44673
Jurs Fnsa 3
-0.07911
Jurs Fpsa 1
0.19171
Jurs Fpsa 2
0.19464
Jurs Fpsa 3
0.01266
Jurs Pnsa 1
420.549
Jurs Pnsa 2
-752.732
Jurs Pnsa 3
-41.1576
Jurs Ppsa 1
99.7503
Jurs Ppsa 3
6.58833
Jurs Wnsa 1
218.811
Jurs Wnsa 2
-391.646
Jurs Wnsa 3
-21.4143
Jurs Wpsa 1
51.9
Jurs Wpsa 3
3.4279
Num Pi Bonds
0
Tcm Name En
GAN SONG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
61.391
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.425
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.483
Es Sum Sss Nh
0
Es Sum Ssss C
-0.682
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.955
Admet Ext Ppb
2.0031
Drug Likeness
0.48
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
Es Count S Ch3
4
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
16
Organic Count
24
Rad Of Gyration
3.65143
Shadow Xyfrac
0.6019
Shadow Xzfrac
0.57803
Shadow Yzfrac
0.62187
Strain Energy
24.99
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
328.131
Molecular Sasa
519.916
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8234
Shadow Ylength
9.10363
Shadow Zlength
6.53384
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)CC/C=C(\C)/C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
Molecular Savol
457.29
Molecule Weight
328.39
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.19496
Admet Solubility
-5.366
Canonical Smiles
CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
Herb Alias Names
SelinidinJatamansin[(9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate19427-82-8Xanthogalin((9R)-8,8-dimethyl-2-oxo-9,10-dihydropyrano(2,3-h)chromen-9-yl) (Z)-2-methylbut-2-enoateSpectrum5_000398BSPBio_003337MLS002472947SPECTRUM1504159
Minimized Energy
3.82
Molecular Weight
328.130
Molecular Volume
268.22
Molecular Weight
328.36
Num Macro Chains
0
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Molecular Formula
C19H20O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.569
Admet Ext Hepatotoxic
-1.34917
Admet Unknown Alog P98
0
Molecular Surface Area
340.45
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
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.17
Admet Ext Ppb Applicability#Md
13.2556
Fda Maximum Daily Dose (Fdamdd)
0.691
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4905
Admet Ext Ppb Applicability#Mdpvalue
0.002255
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
13.9049
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.480