ITCMDBv1
IngredientID 24139

Lamiophlomiol b

C11H14O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24139
Core Entity Id
30016
Source Entity Count
1
Preferred Name
Lamiophlomiol b
Name En
Pubchem Id
125923
Smiles Canonical
CC12C3C(C(C1O2)O)C(=COC3O)C(=O)OC
Molecular Formula
C11H14O6
Molecular Weight
242.2270
Inchikey
DBSFXQQYSTYAIT-UHFFFAOYSA-N
Inchi
InChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3
Isomeric Smiles
CC12C3C(C(C1O2)O)C(=COC3O)C(=O)OC
Cas Id
Ob Score
Mol Logp
-0.8437
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.4600
Polar Surface Area
88.5200
Molecular Volume
184.5300
Alogp
-1.1300

Names

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

Name
Lamiophlomiol A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lamiophlomiol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lamiophlomiol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lamiophlomiol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lamiophlomiol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lamiophlomiol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lamiophlomiol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lamiophlomiol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lamiophlomiol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lamiophlomiol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lamiophlomiol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lamiophlomiol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
独一味
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU YI WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Lamiophlomis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
134107-56-5
Role
alias
Source
HERB_v2
Preferred
No
Name
134107-56-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40928451
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40928451
Role
alias
Source
HERB_v2
Preferred
No
Name
Lamiophlomiol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lamiophlomiol A
Role
alias
Source
HERB_v2
Preferred
No
Name
Lamiophlomiol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Lamiophlomiol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 19,16,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 19,16,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 1a,1b,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 1a,1b,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Lamiophlomiol A独一味DU YI WEICommon Lamiophlomis134107-56-5DTXSID40928451Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 19,16,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 1a,1b,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-methyl 2,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylatemethyl 5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032594HBIN032596
Npass
NPC175499NPC87427
Tcmid
124541245523516
Sym Map
SMIT25004SMIT25006
Tcm Id
30773078
Pub Chem
125923
Tcmbank
TCMBANKIN010435TCMBANKIN053338TCMBANKIN060066
Etcm Ingredient
Lamiophlomiol ALamiophlomiol B
Itcmdb Generated
ITX-INGREDIENT-2CE4EAFADEC4ITX-INGREDIENT-324A72F30D13ITX-INGREDIENT-5286CF5A0857ITX-INGREDIENT-83661ED8E73FITX-INGREDIENT-A2BBECF9F333ITX-INGREDIENT-B88D14935D96

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.85216
Jx
1.8811
Jy
2.01705
Bic
0.87702
Cic
0.23529
Phi
2.23866
Sic
0.94243
Log D
-1.13
Sc 0
17
Sc 1
19
Sc 2
31
Type
Other ingredients
Alog P
-1.13
Chi 0
12.3699
Chi 1
8.00305
Chi 2
7.8827
In Ch I
InChI=1S/C11H14O6/c1-11-6-5(7(12)8(11)17-11)4(9(13)15-2)3-16-10(6)14/h3,5-8,10,12,14H,1-2H3
Mol Wt
242.227
Pmi X
99.3597
Energy
73.62
Sc 3 C
11
Sc 3 P
45
Smiles
CC12C3C(C(C1O2)O)C(=COC3O)C(=O)OC[C@@]12([H])[C@@]([H])([C@@](C([H])([H])[H])(O3)[C@]3([H])[C@@]1([H])O[H])[C@]([H])(O[H])OC([H])=C2C(OC([H])([H])[H])=O
Zagreb
100
Chi 3 C
1.81789
Chi 3 P
6.99813
Chi V 0
9.49152
Chi V 1
5.48216
Chi V 2
4.85587
Kappa 1
12.0554
Kappa 2
3.74609
Kappa 3
1.54864
Mol Log P
-0.8437000000000003
Sc 3 Ch
1
Version
v2
Alog P Mr
53.733
Chi 3 Ch
0.20412
Dipole X
-1.12417
Dipole Y
-0.40375
Dipole Z
0.19791
Iac Mean
1.50689
In Ch Ikey
DBSFXQQYSTYAIT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
独一味
Admet Bbb
-1.86
Chi V 3 C
1.00282
Chi V 3 P
3.9195
Es Sum D O
11.583
Es Sum T N
0
E Adj Equ
238.867
E Adj Mag
369.16
Hba Count
4
Hbd Count
1
Iac Total
46.7136
Jurs Rasa
0.53366
Jurs Rncg
0.18984
Jurs Rncs
6.83453
Jurs Rpcg
0.2913
Jurs Rpcs
1.8293
Jurs Rpsa
0.46633
Jurs Sasa
380.167
Jurs Tasa
202.882
Jurs Tpsa
177.285
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
60.1126
Shadow Xz
41.598
Shadow Yz
28.3663
Shadow Nu
2.28404
Tcm Name2
DU YI WEI
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4805.mol2/TCM_database/2007_3d_all/12460.mol2
Reference
178
Chi V 3 Ch
0.11785
Dipole Mag
1.21075
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
19.913
Es Sum Ss O
15.068
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3089
Kappa 2 Am
3.36523
Kappa 3 Am
1.35798
Num Hdonors
2
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
1.175
Es Sum Dss C
-0.289
Es Sum S Ch3
3.071
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-69.0812
Jurs Dpsa 3
72.4684
Jurs Fnsa 1
0.59085
Jurs Fnsa 2
-1.21265
Jurs Fnsa 3
-0.15956
Jurs Fpsa 1
0.40914
Jurs Fpsa 2
0.40829
Jurs Fpsa 3
0.03106
Jurs Pnsa 1
224.624
Jurs Pnsa 2
-461.006
Jurs Pnsa 3
-60.6579
Jurs Ppsa 1
155.543
Jurs Ppsa 3
11.8105
Jurs Wnsa 1
85.3946
Jurs Wnsa 2
-175.259
Jurs Wnsa 3
-23.0601
Jurs Wpsa 1
59.1323
Jurs Wpsa 3
4.48997
Num Pi Bonds
0
Tcm Name En
Common Lamiophlomis
Admet Psa 2 D
85.722
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.16
Es Sum Sss Nh
0
Es Sum Ssss C
-0.615
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
-1.13
Admet Ext Ppb
-4.99142
Drug Likeness
0.46
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
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
2.50837
Shadow Xyfrac
0.64144
Shadow Xzfrac
0.65027
Shadow Yzfrac
0.69135
Strain Energy
11.48
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
242.079
Molecular Sasa
365.135
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0876
Shadow Ylength
7.7529
Shadow Zlength
5.29219
Admet Bbb Level
3
Isomeric Smiles
CC12C3C(C(C1O2)O)C(=COC3O)C(=O)OC
Molecular Savol
318.953
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.31312
Admet Solubility
-0.229
Canonical Smiles
CC12C3C(C(C1O2)O)C(=COC3O)C(=O)OC
Herb Alias Names
134107-56-5methyl 5,10-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylateLamiophlomiol BDTXSID40928451methyl 2,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylateOxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 19,16,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 1a,1b,2,5a,6,6a-hexahydro-2,6-dihydroxy-1a-methyl-, methyl ester, (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-
Minimized Energy
62.14
Molecular Weight
242.080
Molecular Volume
184.53
Molecular Weight
242.22 g/mol242.225
Num Macro Chains
0
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Molecular Formula
C11H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.638
Admet Ext Hepatotoxic
-1.81916
Admet Unknown Alog P98
0
Molecular Surface Area
228.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
88.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.363
Admet Ext Ppb Applicability#Md
18.3591
Fda Maximum Daily Dose (Fdamdd)
0.0900.749
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.741
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.388
Admet Ext Hepatotoxic Applicability#Md
11.2075
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005111
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003138
Quantitative Estimate Of Drug Likeness（Qed）
0.460