ITCMDBv1
IngredientID 46524

6-hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3H)-one

C10H14O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
46524
Core Entity Id
89535
Source Entity Count
1
Preferred Name
6-hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3H)-one
Name En
Pubchem Id
11401357
Smiles Canonical
C=C1COC(=O)[C@H]2[C@H](CO)[C@H](O)C[C@@H]12
Molecular Formula
C10H14O4
Molecular Weight
198.2160
Inchikey
CVLSTHVYJPHTBI-JQCXWYLXSA-N
Inchi
InChI=1S/C10H14O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h6-9,11-12H,1-4H2/t6-,7+,8+,9+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-0.4160
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
Polar Surface Area
66.7600
Molecular Volume
159.8300
Alogp
-0.4160

Names

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

Name
6-hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3H)-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nardostachys chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
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.

甘松Nardostachys chinensisGAN SONG5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN022061
Etcm Ingredient
6-hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3H)-one
Itcmdb Generated
ITX-INGREDIENT-42F6A117C65CITX-INGREDIENT-5B99B2487E98

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.37878
Jx
2.17696
Jy
2.28329
Bic
0.82662
Cic
0.42857
Phi
2.42674
Sic
0.88743
Log D
-0.416
Sc 0
14
Sc 1
15
Sc 2
22
Alog P
-0.416
Chi 0
10.2925
Chi 1
6.64706
Chi 2
6.05821
Pmi X
69.1106
Energy
44.81
Sc 3 C
6
Sc 3 P
31
Smiles
C1([H])([H])C(=C([H])[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]2([H])C([H])([H])O[H])[C@@]2([H])C(=O)O1
Zagreb
74
37 Flag
37
Chi 3 C
1.09038
Chi 3 P
5.30034
Chi V 0
7.84875
Chi V 1
4.78055
Chi V 2
4.04771
C Count
10
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
1.64828
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
48.973
Chi 3 Ch
0
Dipole X
3.81573
Dipole Y
2.0614
Dipole Z
-0.38289
Iac Mean
1.43156
Is Chiral
0
Tcm Name
甘松
Admet Bbb
-1.356
Chi V 3 C
0.64801
Chi V 3 P
3.29159
Es Sum D O
11.45
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
2
Hbd Count
2
Iac Total
40.0837
Jurs Rasa
0.5435
Jurs Rncg
0.2583
Jurs Rncs
13.063
Jurs Rpcg
0.49832
Jurs Rpcs
3.61074
Jurs Rpsa
0.45649
Jurs Sasa
343.066
Jurs Tasa
186.458
Jurs Tpsa
156.608
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
50.5938
Shadow Xz
34.0699
Shadow Yz
26.8376
Shadow Nu
1.92112
Tcm Name2
Nardostachys chinensis
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys chinensis/Structures/6-hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3H)-one.mol2
Chi V 3 Ch
0
Dipole Mag
4.35383
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
18.728
Es Sum Ss O
4.923
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.83024
Kappa 2 Am
3.45611
Kappa 3 Am
1.42956
Num Chains
4
Num Rings3
0
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
3.824
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.544
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-149.362
Jurs Dpsa 3
66.4578
Jurs Fnsa 1
0.71768
Jurs Fnsa 2
-1.10012
Jurs Fnsa 3
-0.17181
Jurs Fpsa 1
0.28231
Jurs Fpsa 2
0.15031
Jurs Fpsa 3
0.0219
Jurs Pnsa 1
246.214
Jurs Pnsa 2
-377.41
Jurs Pnsa 3
-58.9414
Jurs Ppsa 1
96.852
Jurs Ppsa 3
7.51642
Jurs Wnsa 1
84.4675
Jurs Wnsa 2
-129.477
Jurs Wnsa 3
-20.2208
Jurs Wpsa 1
33.2266
Jurs Wpsa 3
2.57862
Num Pi Bonds
0
Tcm Name En
GAN SONG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
67.861
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.596
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.402
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-0.416
Admet Ext Ppb
-8.35618
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
1.89197
Shadow Xyfrac
0.66
Shadow Xzfrac
0.66076
Shadow Yzfrac
0.67258
Strain Energy
14.11
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.089
Molecular Sasa
351.437
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.95263
Shadow Ylength
7.7022
Shadow Zlength
5.18063
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Molecular Savol
305.862
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.54883
Admet Solubility
-0.169
Minimized Energy
30.7
Molecular Weight
198.090
Molecular Volume
159.83
Molecular Weight
198.216
Num Macro Chains
0
Molecular Formula
C10H14O4
Molecular Formula
C10H14O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.48
Admet Ext Hepatotoxic
-4.19727
Admet Unknown Alog P98
0
Molecular Surface Area
192.97
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
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.342
Admet Ext Ppb Applicability#Md
10.1147
Fda Maximum Daily Dose (Fdamdd)
0.343
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4299
Admet Ext Ppb Applicability#Mdpvalue
0.875146
Molecular Fractional Polar Surface Area
0.345
Admet Ext Hepatotoxic Applicability#Md
9.16095
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.060104
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.37766
Quantitative Estimate Of Drug Likeness（Qed）
0.448