Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 5Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28626
- Core Entity Id
- 35004
- Source Entity Count
- 1
- Preferred Name
- Orcin
- Name En
- Pubchem Id
- 10436
- Smiles Canonical
- CC1=CC(=CC(=C1)O)O
- Molecular Formula
- C7H8O2
- Molecular Weight
- 124.1390
- Inchikey
- OIPPWFOQEKKFEE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
- Isomeric Smiles
- CC1=CC(=CC(=C1)O)O
- Cas Id
- 504-15-4
- Ob Score
- 48.1415
- Mol Logp
- 1.4062
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5490
- Polar Surface Area
- 40.4600
- Molecular Volume
- 101.8700
- Alogp
- 1.8320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Orcin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Orcin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Orcin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Orcin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Orcinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Orcinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Orcinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Orcinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
orcinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刘惜惜;伞形欧石南;欧石南;满山红;梅衣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
月季花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XI XI;SAN XING OU SHI NAN;OU SHI NAN;MAN SHAN HONG;MEI YI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Patience Dock;Umbels Heath ;Tree Heath;Dahurian Rhododendron;Tinctorial Parmelia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YUE JI HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxy-5-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dihydroxy-5-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-METHYLRESORCINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
5-METHYLRESORCINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-1,3-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-1,3-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methylresorcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methylresorcin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methylbenzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methylbenzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
504-15-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
504-15-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Orcin
Role
alias
Source
HERB_v2
Preferred
No
Name
Orcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orcinol
Role
alias
Source
HERB_v2
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.
Orcinol刘惜惜;伞形欧石南;欧石南;满山红;梅衣月季花NIU XI XI;SAN XING OU SHI NAN;OU SHI NAN;MAN SHAN HONG;MEI YIPatience Dock;Umbels Heath ;Tree Heath;Dahurian Rhododendron;Tinctorial Parmelia*YUE JI HUA1,3-Benzenediol, 5-methyl-1,3-Dihydroxy-5-methylbenzene3,5-Dihydroxytoluene5-METHYLRESORCINOL5-Methyl-1,3-benzenediol5-Methylresorcin5-methylbenzene-1,3-diol504-15-48.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.
Cas
504-15-4
Hit
C0266
Herb
HBIN007634HBIN038240HBIN038241
Npass
NPC293368NPC295295
Tcmid
1615940449
Tcmsp
MOL004134
Sym Map
SMIT06103SMIT17004
Tcm Id
19002353323534
Pub Chem
10436
Tcmbank
TCMBANKIN026665TCMBANKIN054302TCMBANKIN059855
Etcm Ingredient
Orcinol
Itcmdb Generated
ITX-INGREDIENT-261097F19796ITX-INGREDIENT-279C0E299F27ITX-INGREDIENT-A0F874204331ITX-INGREDIENT-D2669B373A71
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
3.09122
Jy
3.18994
Bic
0.44211
Cic
1.58496
Phi
1.50936
Sic
0.5
Log D
1.786
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
1.832
Chi 0
6.85337
Chi 1
4.18154
Chi 2
4.02262
In Ch I
InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
Mol Wt
124.139
Pmi X
38.674638.6752
Cas Id
504-15-4
Energy
13.78
Sc 3 C
3
Sc 3 P
12
Smiles
CC1=CC(=CC(=C1)O)Oc1(O[H])c([H])c(O[H])c([H])c(C([H])([H])[H])c1[H]c1([H])c(O[H])c([H])c(O[H])c([H])c1C([H])([H])[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.86602
Chi 3 P
2.41421
Chi V 0
5.12647
Chi V 1
2.67926
Chi V 2
2.02676
C Count
7
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
2
Mol Log P
1.40622
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
34.487
Chi 3 Ch
0
Dipole X
-0.136740.13671
Dipole Y
0.217850.21788
Dipole Z
02e-05
Iac Mean
1.40208
In Ch Ikey
OIPPWFOQEKKFEE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.14154248.1415423548.142
Suppress
0
Tcm Name
刘惜惜;伞形欧石南;欧石南;满山红;梅衣月季花
Admet Bbb
-0.247
Chi V 3 C
0.31573
Chi V 3 P
1.04687
Es Sum D O
0
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
0
Hbd Count
2
Iac Total
23.8354
Jurs Rasa
0.616730.61794
Jurs Rncg
0.41617
Jurs Rncs
21.314621.4038
Jurs Rpcg
0.5
Jurs Rpcs
3.622893.74365
Jurs Rpsa
0.382050.38326
Jurs Sasa
270.612272.034
Jurs Tasa
166.895168.102
Jurs Tpsa
103.717103.932
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.4766
Shadow Xz
20.666820.667
Shadow Yz
20.876120.8763
Shadow Nu
2.315022.31504
Tcm Name2
NIU XI XI;SAN XING OU SHI NAN;OU SHI NAN;MAN SHAN HONG;MEI YI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/6499.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/Orcinol.mol2
Reference
658, 661, 4755, 5232
Chi V 3 Ch
0
Dipole Mag
0.25720.25723
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
17.667
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.26285
Kappa 2 Am
2.16902
Kappa 3 Am
1.52003
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.464
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.062
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
1.804
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-240.663-243.051
Jurs Dpsa 3
42.945343.0333
Jurs Fnsa 1
0.944660.94672
Jurs Fnsa 2
-0.81894-0.82073
Jurs Fnsa 3
-0.15425-0.1546
Jurs Fpsa 1
0.053270.05533
Jurs Fpsa 2
0.00790.0082
Jurs Fpsa 3
0.003950.0041
Jurs Pnsa 1
255.637257.542
Jurs Pnsa 2
-221.614-223.265
Jurs Pnsa 3
-41.8349-41.9587
Jurs Ppsa 1
14.491614.9746
Jurs Ppsa 3
1.074611.11043
Jurs Wnsa 1
69.178670.0603
Jurs Wnsa 2
-59.9714-60.7358
Jurs Wnsa 3
-11.321-11.4142
Jurs Wpsa 1
3.94224.05231
Jurs Wpsa 3
0.292330.30049
Num Pi Bonds
0
Tcm Name En
Patience Dock;Umbels Heath ;Tree Heath;Dahurian Rhododendron;Tinctorial Parmelia* YUE JI HUA
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
41.631
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
0
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
2
Num H Donors
2
Admet Alog P98
1.832
Admet Ext Ppb
-4.11677
Drug Likeness
0.549
Es Count Aa Ch
3
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
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.449241.44925
Shadow Xyfrac
0.61858
Shadow Xzfrac
0.77222
Shadow Yzfrac
0.79772
Strain Energy
14.48
Es Count Ss Ch2
0
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
124.052
Molecular Sasa
286.417
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.871267.87128
Shadow Ylength
7.696827.69684
Shadow Zlength
3.400053.40008
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=CC(=C1)O)O
Molecular Savol
252.566
Molecule Weight
124.15
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.73902
Admet Solubility
-1.307
Canonical Smiles
CC1=CC(=CC(=C1)O)O
Herb Alias Names
Orcinol3,5-Dihydroxytoluene504-15-45-methylbenzene-1,3-diol5-METHYLRESORCINOL1,3-Dihydroxy-5-methylbenzene5-Methyl-1,3-benzenediol1,3-Benzenediol, 5-methyl-5-Methylresorcin
Minimized Energy
-0.7
Molecular Weight
124.050
Molecular Volume
101.8799.81
Molecular Weight
124.137124.14 g/mol
Num Macro Chains
0
Molecular Formula
C7H8O2
Molecular Formula
C7H8O2
Molecular Formula
C7H8O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.984
Admet Ext Hepatotoxic
-1.47697
Admet Unknown Alog P98
0
Molecular Surface Area
135.92
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
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
8.54992
Fda Maximum Daily Dose (Fdamdd)
0.689
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8764
Admet Ext Ppb Applicability#Mdpvalue
0.999641
Molecular Fractional Polar Surface Area
0.297
Admet Ext Hepatotoxic Applicability#Md
7.66229
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.952674
Quantitative Estimate Of Drug Likeness（Qed）
0.549