ITCMDBv1
IngredientID 13302

C09495

C15H16O4

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Herb: 5Ingredient: 1Target: 3Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13302
Core Entity Id
17953
Source Entity Count
1
Preferred Name
C09495
Name En
Pubchem Id
12311263
Smiles Canonical
C/C1=C\CC[C@]23O[C@H]2[C@@H](OC3=O)c2c(C)coc2C1
Molecular Formula
C15H16O4
Molecular Weight
260.2890
Inchikey
KBMSVODXFLAQNJ-DXGHHDSJSA-N
Inchi
InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1
Isomeric Smiles
C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O
Cas Id
13476-25-0
Ob Score
77.0850
Mol Logp
2.6061
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.4090
Polar Surface Area
51.9700
Molecular Volume
212.6500
Alogp
2.4950

Names

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

Name
C09495
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Linderane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
C09495
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C09495
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
C09495
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C09495
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C09495
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Linderane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linderane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Linderane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Linderane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
linderane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU YAO;Combined Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13476-25-0
Role
alias
Source
TCMBank
Preferred
No
Name
13476-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
13476-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
13476-25-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
476L250
Role
alias
Source
SymMap_v2
Preferred
No
Name
476L250
Role
alias
Source
TCMBank
Preferred
No
Name
AC-34842
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34842
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015896801
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015896801
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015896801
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015896801
Role
alias
Source
TCMBank
Preferred
No
Name
C09495
Role
alias
Source
HERB_v2
Preferred
No
Name
C09495
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09495
Role
alias
Source
TCMBank
Preferred
No
Name
C09495
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6474
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:6474
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6474
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6474
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1079723
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079723
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1079723
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1079723
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0154
Role
alias
Source
SymMap_v2
Preferred
No
Name
I07-0154
Role
alias
Source
TCMBank
Preferred
No
Name
KBMSVODXFLAQNJ-DXGHHDSJSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBMSVODXFLAQNJ-DXGHHDSJSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linderane
Role
alias
Source
TCMBank
Preferred
No
Name
Linderane
Role
alias
Source
SymMap_v2
Preferred
No
Name
Linderane
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-005-945-803
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-945-803
Role
alias
Source
SymMap_v2
Preferred
No
Name
N1480
Role
alias
Source
TCMBank
Preferred
No
Name
N1480
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-013326
Role
alias
Source
TCMBank
Preferred
No
Name
NP-013326
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC00898605
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00898605
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC898605
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC898605
Role
alias
Source
SymMap_v2
Preferred
No
Name
linderane ,98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
linderane ,98%
Role
alias
Source
TCMBank
Preferred
No
Name
linderane(rg)
Role
alias
Source
SymMap_v2
Preferred
No
Name
linderane(rg)
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Linderane乌药WU YAOWU YAO;Combined Spicebush(1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one13476-25-0476L250AC-34842AKOS015896801CHEBI:6474CHEMBL1079723I07-0154KBMSVODXFLAQNJ-DXGHHDSJSA-NMolPort-005-945-803N1480NP-013326ZINC00898605ZINC898605linderane ,98%linderane(rg)5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
13476-25-0
Herb
HBIN019206HBIN033305
Npass
NPC248795
Tcmid
12863
Tcmsp
MOL010913
Sym Map
SMIT01486SMIT11879
Tcm Id
2950
Pub Chem
123112631272589211319546661377065941460144581461569812837814444227153775616213296450227691573992131263
Tcmbank
TCMBANKIN001137TCMBANKIN017107TCMBANKIN050594
Etcm Ingredient
C09495Linderane
Itcmdb Generated
ITX-INGREDIENT-541F8D6BFC9FITX-INGREDIENT-94BB72C993F8ITX-INGREDIENT-E094F17ACF16

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82687
Jx
1.77926
Jy
1.87226
Bic
0.80942
Cic
0.42105
Phi
2.15688
Sic
0.90088
Log D
2.495
Sc 0
19
Sc 1
22
Sc 2
35
Type
Other ingredients
Alog P
2.495
Chi 0
13.1983
Chi 1
9.11582
Chi 2
8.96955
In Ch I
InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15-/m0/s1
Mol Wt
260.289
Pmi X
152.579
Cas Id
13476-25-0
Energy
119.19
Sc 3 C
11
Sc 3 P
50
Smiles
C1([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])c(oc([H])c2C([H])([H])[H])c2[C@]([H])(OC3=O)[C@]([H])(O4)[C@@]34C1([H])[H]CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O
Zagreb
114
37 Flag
37
Chi 3 C
1.78459
Chi 3 P
7.83099
Chi V 0
11.0637
Chi V 1
6.73054
Chi V 2
5.77534
C Count
15
Kappa 1
12.719
Kappa 2
4.24653
Kappa 3
1.84319
Mol Log P
2.606120000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
68.083
Chi 3 Ch
0.20412
Dipole X
3.10282
Dipole Y
-0.03333
Dipole Z
1.73865
Iac Mean
1.39775
In Ch Ikey
KBMSVODXFLAQNJ-DXGHHDSJSA-N
Is Chiral
0
Ob Score
77.08577.0850218877.085022
Suppress
0
Tcm Name
乌药
Admet Bbb
-0.138
Chi V 3 C
0.98703
Chi V 3 P
4.31194
Es Sum D O
12.075
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
4
Hbd Count
0
Iac Total
48.9215
Jurs Rasa
0.73382
Jurs Rncg
0.22923
Jurs Rncs
7.51584
Jurs Rpcg
0.33643
Jurs Rpcs
1.21885
Jurs Rpsa
0.26617
Jurs Sasa
399.24
Jurs Tasa
292.971
Jurs Tpsa
106.269
Num Atoms
19
Num Bonds
22
Num Rings
4
Shadow Xy
62.0927
Shadow Xz
40.0246
Shadow Yz
40.5068
Shadow Nu
1.48583
Tcm Name2
WU YAO
V Adj Equ
193.045
V Adj Mag
240.215
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/linderane.mol2
Chi V 3 Ch
0.11785
Dipole Mag
3.55689
Es Sum Aa N
0
Es Sum Aa O
5.651
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
11.281
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4378
Kappa 2 Am
3.58293
Kappa 3 Am
1.50044
Num Hdonors
0
Num Chains
3
Num Rings3
1
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.742
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.942
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.167
Es Sum Dss C
1.055
Es Sum S Ch3
4.083
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-201.672
Jurs Dpsa 3
46.4313
Jurs Fnsa 1
0.75256
Jurs Fnsa 2
-1.15443
Jurs Fnsa 3
-0.0981
Jurs Fpsa 1
0.24743
Jurs Fpsa 2
0.21833
Jurs Fpsa 3
0.0182
Jurs Pnsa 1
300.456
Jurs Pnsa 2
-460.894
Jurs Pnsa 3
-39.1636
Jurs Ppsa 1
98.7842
Jurs Ppsa 3
7.26766
Jurs Wnsa 1
119.954
Jurs Wnsa 2
-184.008
Jurs Wnsa 3
-15.6357
Jurs Wpsa 1
39.4386
Jurs Wpsa 3
2.90154
Num Pi Bonds
0
Tcm Name En
WU YAO;Combined Spicebush
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
47.715
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.339
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.409
Es Sum Sss Nh
0
Es Sum Ssss C
-0.681
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.495
Admet Ext Ppb
-0.823295
Drug Likeness
0.409
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
1
Es Count Dss C
2
Es Count S Ch3
2
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
16
Num Ring Bonds
19
Organic Count
19
Rad Of Gyration
2.38542
Shadow Xyfrac
0.66791
Shadow Xzfrac
0.6397
Shadow Yzfrac
0.62352
Strain Energy
18.25
Es Count Ss Ch2
3
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
260.105
Molecular Sasa
419.376
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
9.4623
Shadow Ylength
9.82474
Shadow Zlength
6.61225
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
C/C/1=C\CC[C@@]23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O
Molecular Savol
367.308
Molecule Weight
260.289260.31
Num Atom Classes
19
Num Bridge Bonds
13
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.97868
Admet Solubility
-4.355
Canonical Smiles
CC1=CCCC23C(O2)C(C4=C(C1)OC=C4C)OC3=O
Herb Alias Names
Linderane13476-25-0CHEBI:6474CHEMBL1079723AKOS015896801(1S,4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-oneKBMSVODXFLAQNJ-DXGHHDSJSA-NZINC00898605AC-34842
Minimized Energy
100.94
Molecular Weight
260.100
Molecular Volume
212.65
Molecular Weight
260.285260.29
Molecule Formula
C15H16O4
Num Macro Chains
0
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Molecular Formula
C15H16O4
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.134
Admet Ext Hepatotoxic
-4.92805
Admet Unknown Alog P98
0
Molecular Surface Area
251.81
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
4
Molecular Polar Surface Area
51.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.172
Admet Ext Ppb Applicability#Md
14.3335
Fda Maximum Daily Dose (Fdamdd)
0.0240.151
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.88
Admet Ext Ppb Applicability#Mdpvalue
2.2e-05
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
12.4699
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.409