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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21514
- Core Entity Id
- 27099
- Source Entity Count
- 1
- Preferred Name
- Hircinol
- Name En
- Pubchem Id
- 442705
- Smiles Canonical
- COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O
- Molecular Formula
- C15H14O3
- Molecular Weight
- 242.2740
- Inchikey
- UZIPEBBTICXJHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8720
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8080
- Polar Surface Area
- 49.6900
- Molecular Volume
- 193.7900
- Alogp
- 3.4480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hircinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hircinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hircinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methoxy-9,10-dihydrophenanthrene-2,5-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-9,10-dihydrophenanthrene-2,5-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
41060-05-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
41060-05-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D9N
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D9N
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246495
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246495
Role
alias
Source
HERB_v2
Preferred
No
Name
C10261
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10261
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5726
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5726
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL475652
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL475652
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331919
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331919
Role
alias
Source
HERB_v2
Preferred
No
Name
Hircinol (13)
Role
alias
Source
HERB_v2
Preferred
No
Name
Hircinol (13)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2, 7-Dihydroxy-4-Methoxy-9, 10-Dihydroxyphenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2, 7-dihydroxy-4-methoxy-9, 10-dihydroxyphenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
圆薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guinea Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-methoxy-9,10-dihydrophenanthrene-2,5-diol41060-05-3AC1L9D9NBDBM246495C10261CHEBI:5726CHEMBL475652DTXSID70331919Hircinol (13)2, 7-Dihydroxy-4-Methoxy-9, 10-Dihydroxyphenanthrene圆薯蓣YUAN SHU YUGuinea Yam
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029405HBIN005016
Npass
NPC105718
Tcmid
419599548
Sym Map
SMIT20464
Pub Chem
442705
Tcmbank
TCMBANKIN041943TCMBANKIN016933TCMBANKIN052745
Itcmdb Generated
ITX-INGREDIENT-6B5593771E2CITX-INGREDIENT-ED7D30581221
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3502
Jx
2.29951
Jy
2.36406
Bic
0.71274
Cic
0.81971
Phi
2.66868
Sic
0.80342
Log D
3.447
Sc 0
18
Sc 1
20
Sc 2
29
Type
Other ingredients
Alog P
3.448
Chi 0
12.6983
Chi 1
8.7027
Chi 2
7.9053
In Ch I
InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3
Mol Wt
242.274
Pmi X
104.078
Energy
38.28
Sc 3 C
7
Sc 3 P
41
Smiles
COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O
Zagreb
98
37 Flag
37
Chi 3 C
1.24659
Chi 3 P
6.81174
Chi V 0
10.1036
Chi V 1
5.91541
Chi V 2
4.49341
C Count
15
Kappa 1
13.005
Kappa 2
5.17479
Kappa 3
2.28435
Mol Log P
2.872000000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
69.325
Chi 3 Ch
0
Dipole X
0.32316
Dipole Y
-0.22259
Dipole Z
-0.17149
Iac Mean
1.35433
In Ch Ikey
UZIPEBBTICXJHN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
圆薯蓣
Admet Bbb
0.112
Chi V 3 C
0.52713
Chi V 3 P
3.43095
Es Sum D O
0
Es Sum T N
0
E Adj Equ
238.874
E Adj Mag
339.763
Hba Count
1
Hbd Count
2
Iac Total
43.3388
Jurs Rasa
0.78194
Jurs Rncg
0.26426
Jurs Rncs
13.9311
Jurs Rpcg
0.26895
Jurs Rpcs
1.75388
Jurs Rpsa
0.21805
Jurs Sasa
395.058
Jurs Tasa
308.912
Jurs Tpsa
86.1455
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.1072
Shadow Xz
36.6661
Shadow Yz
29.2151
Shadow Nu
2.86358
Tcm Name2
YUAN SHU YU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/山药/3D/hircinol .mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.42823
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
19.749
Es Sum Ss O
5.334
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4126
Kappa 2 Am
4.20904
Kappa 3 Am
1.7667
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.879
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.923
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
Es Sum S Ch3
1.572
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-207.633
Jurs Dpsa 3
42.9457
Jurs Fnsa 1
0.76278
Jurs Fnsa 2
-1.04138
Jurs Fnsa 3
-0.0973
Jurs Fpsa 1
0.23721
Jurs Fpsa 2
0.07529
Jurs Fpsa 3
0.01141
Jurs Pnsa 1
301.345
Jurs Pnsa 2
-411.401
Jurs Pnsa 3
-38.4378
Jurs Ppsa 1
93.7122
Jurs Ppsa 3
4.50791
Jurs Wnsa 1
119.049
Jurs Wnsa 2
-162.527
Jurs Wnsa 3
-15.1851
Jurs Wpsa 1
37.0217
Jurs Wpsa 3
1.78088
Num Pi Bonds
0
Tcm Name En
Guinea Yam
Admet Psa 2 D
50.561
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
1.708
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
3.448
Admet Ext Ppb
-2.27067
Drug Likeness
0.808
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
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
14
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.52631
Shadow Xyfrac
0.62603
Shadow Xzfrac
0.75786
Shadow Yzfrac
0.76899
Strain Energy
34.26
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
242.094
Molecular Sasa
426.61
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7704
Shadow Ylength
9.24277
Shadow Zlength
4.11036
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O
Molecular Savol
376.708
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.283043
Admet Solubility
-3.736
Canonical Smiles
COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O
Herb Alias Names
4-methoxy-9,10-dihydrophenanthrene-2,5-diol41060-05-3CHEBI:5726CHEMBL475652C10261AC1L9D9NHircinol (13)DTXSID70331919BDBM246495
Minimized Energy
4.02
Molecular Volume
193.79
Molecular Weight
242.27 g/mol
Num Macro Chains
0
Molecular Formula
C15H14O3
Molecular Formula
C15H14O3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.386
Admet Ext Hepatotoxic
-0.166308
Admet Unknown Alog P98
0
Molecular Surface Area
239.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.219
Admet Ext Ppb Applicability#Md
9.46938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7991
Admet Ext Ppb Applicability#Mdpvalue
0.979736
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
9.39815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000488
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.271604