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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7293
- Core Entity Id
- 11288
- Source Entity Count
- 1
- Preferred Name
- 6,12-dihydroxy-5,8,11,13-abietetraene-7-one
- Name En
- Pubchem Id
- 3009284
- Smiles Canonical
- CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3C2(CCCC3(C)C)C)O)O
- Molecular Formula
- C20H26O3
- Molecular Weight
- 314.4250
- Inchikey
- XLUHSPYVUOVWRM-HXUWFJFHSA-N
- Inchi
- InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1
- Isomeric Smiles
- CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.9918
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7670
- Polar Surface Area
- 57.5300
- Molecular Volume
- 278.8500
- Alogp
- 4.6450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,12-dihydroxy-5,8,11,13-abietetraene-7-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,12-dihydroxy-5,8,11,13-abietetraene-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,12-dihydroxy-5,8,11,13-abietetraene-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR)-6,10-dihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aR)-6,10-dihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
140923-35-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
140923-35-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-5,6-dehydrosugiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-5,6-dehydrosugiol
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735867
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735867
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229024
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229024
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469670
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469670
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7543
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7543
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3186292
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3186292
Role
alias
Source
itcmdb_public
Preferred
No
Name
杜松果实; 丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SONG SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stiffleaf juniper Fruit; Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6,12-Dihydroxyabieta-5,8,11,13-tetraen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one(4aR)-6,10-dihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one140923-35-96-hydroxy-5,6-dehydrosugiolAKOS040735867CHEBI:229024CHEMBL469670FS-7543SCHEMBL3186292杜松果实; 丹蔘(鼠尾草)DU SONG SHIStiffleaf juniper Fruit; Salvia spp6,12-Dihydroxyabieta-5,8,11,13-tetraen-7-one8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012003
Tcmid
30474
Pub Chem
3009284
Tcmbank
TCMBANKIN002518TCMBANKIN055738
Itcmdb Generated
ITX-INGREDIENT-DA80FAD8F19A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67096
Jx
2.28653
Jy
2.32985
Bic
0.74812
Cic
0.85259
Phi
3.58239
Sic
0.81152
Log D
3.598
Sc 0
23
Sc 1
25
Sc 2
41
Alog P
4.645
Chi 0
17.1543
Chi 1
10.5929
Chi 2
11.1708
In Ch I
InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1
Mol Wt
314.425
Pmi X
144.278
Energy
32.1
Sc 3 C
16
Sc 3 P
58
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C(O[H])C(=O)c3c2c([H])c(O[H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c3[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Zagreb
132
Chi 3 C
3.17052
Chi 3 P
9.24057
Chi V 0
14.656
Chi V 1
8.45652
Chi V 2
8.23358
Kappa 1
17.8112
Kappa 2
5.77156
Kappa 3
2.61593
Mol Log P
4.991800000000005
Sc 3 Ch
0
Alog P Mr
92.714
Chi 3 Ch
0
Dipole X
-1.61995
Dipole Y
1.53274
Dipole Z
0.34273
Iac Mean
1.2595
In Ch Ikey
XLUHSPYVUOVWRM-HXUWFJFHSA-N
Is Chiral
0
Tcm Name
杜松果实; 丹蔘(鼠尾草)
Admet Bbb
0.349
Chi V 3 C
2.27437
Chi V 3 P
5.78691
Es Sum D O
12.798
Es Sum T N
0
E Adj Equ
350.45
E Adj Mag
521.319
Hba Count
1
Hbd Count
2
Iac Total
61.7159
Jurs Rasa
0.76054
Jurs Rncg
0.22819
Jurs Rncs
8.85082
Jurs Rpcg
0.47082
Jurs Rpcs
3.4115
Jurs Rpsa
0.23945
Jurs Sasa
483.978
Jurs Tasa
368.086
Jurs Tpsa
115.892
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
81.2044
Shadow Xz
53.4124
Shadow Yz
36.3913
Shadow Nu
2.0418
Tcm Name2
DU SONG SHI
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2377.mol2; /TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/6,12-Dihydroxyabieta-5,8,11,13-tetraen-7-one.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.25632
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
21.12
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4093
Kappa 2 Am
5.02125
Kappa 3 Am
2.21123
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.535
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.418
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.458
Es Sum S Ch3
10.258
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-437.605
Jurs Dpsa 3
56.8066
Jurs Fnsa 1
0.95209
Jurs Fnsa 2
-1.50461
Jurs Fnsa 3
-0.11173
Jurs Fpsa 1
0.0479
Jurs Fpsa 2
0.02192
Jurs Fpsa 3
0.00564
Jurs Pnsa 1
460.791
Jurs Pnsa 2
-728.196
Jurs Pnsa 3
-54.0744
Jurs Ppsa 1
23.1865
Jurs Ppsa 3
2.73226
Jurs Wnsa 1
223.013
Jurs Wnsa 2
-352.431
Jurs Wnsa 3
-26.1708
Jurs Wpsa 1
11.2218
Jurs Wpsa 3
1.32235
Num Pi Bonds
0
Tcm Name En
Stiffleaf juniper Fruit; Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
58.931
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.886
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.121
Es Sum Sss Nh
0
Es Sum Ssss C
-0.599
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
4.645
Admet Ext Ppb
1.31571
Drug Likeness
0.767
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
0
Es Count Dss C
3
Es Count S Ch3
5
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
26
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
2.74764
Shadow Xyfrac
0.71086
Shadow Xzfrac
0.60786
Shadow Yzfrac
0.65045
Strain Energy
20.87
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
314.188
Molecular Sasa
501.164
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3944
Shadow Ylength
8.52843
Shadow Zlength
6.56006
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3[C@@]2(CCCC3(C)C)C)O)O
Molecular Savol
432.847
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.10686
Admet Solubility
-5.251
Canonical Smiles
CC(C)C1=C(C=C2C(=C1)C(=O)C(=C3C2(CCCC3(C)C)C)O)O
Herb Alias Names
6-hydroxy-5,6-dehydrosugiol140923-35-9CHEMBL469670SCHEMBL3186292CHEBI:229024AKOS040735867FS-7543(4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one(4aR)-6,10-dihydroxy-7-isopropyl-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
Minimized Energy
11.23
Molecular Volume
278.85
Molecular Weight
314.419
Num Macro Chains
0
Molecular Formula
C20H26O3
Molecular Formula
C20H26O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
1
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.069
Admet Ext Hepatotoxic
-2.25345
Admet Unknown Alog P98
0
Molecular Surface Area
349.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.228
Admet Ext Ppb Applicability#Md
10.0554
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7391
Admet Ext Ppb Applicability#Mdpvalue
0.891082
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
12.3145
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00513
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000043