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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28625
- Core Entity Id
- 35002
- Source Entity Count
- 1
- Preferred Name
- Orchinol
- Name En
- Pubchem Id
- 181686
- Smiles Canonical
- COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC
- Molecular Formula
- C16H16O3
- Molecular Weight
- 256.3010
- Inchikey
- HOVUVTNDNLNINP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3
- Isomeric Smiles
- COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1750
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8970
- Polar Surface Area
- 38.6900
- Molecular Volume
- 211.2800
- Alogp
- 3.6740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Orchinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Orchinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Orchinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Orchinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
orchinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
41060-20-2
Role
alias
Source
HERB_v2
Preferred
No
Name
41060-20-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dimethoxy-9,10-dihydrophenanthren-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dimethoxy-9,10-dihydrophenanthren-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthrene
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Dihydro-5,7-dimethoxyphenanthren-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Dihydro-5,7-dimethoxyphenanthren-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L49HH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L49HH
Role
alias
Source
HERB_v2
Preferred
No
Name
C10272
Role
alias
Source
HERB_v2
Preferred
No
Name
C10272
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7779
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7779
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-V897GN013Q
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V897GN013Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
V897GN013Q
Role
alias
Source
HERB_v2
Preferred
No
Name
V897GN013Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
凹舌兰; 白手参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO SHE LAN; BAI SHOU SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Frog Orchid; European Gymnadenia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2, 7-Dihydoxy-2, 4-Dimethoxy-9, 10-Dihydrophenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2, 7-dihydoxy-2, 4-dimethoxy-9, 10-dihydrophenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
41060-20-25,7-dimethoxy-9,10-dihydrophenanthren-2-ol7-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthrene9,10-Dihydro-5,7-dimethoxyphenanthren-2-olAC1L49HHC10272CHEBI:7779UNII-V897GN013QV897GN013Q凹舌兰; 白手参AO SHE LAN; BAI SHOU SHENFrog Orchid; European Gymnadenia2, 7-Dihydoxy-2, 4-Dimethoxy-9, 10-Dihydrophenanthrene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038239HBIN005004
Npass
NPC122965
Tcmid
1615841961
Sym Map
SMIT25873SMIT20462
Pub Chem
181686
Tcmbank
TCMBANKIN001171TCMBANKIN052507TCMBANKIN017423
Etcm Ingredient
Orchinol
Itcmdb Generated
ITX-INGREDIENT-0739C4024D03ITX-INGREDIENT-D8CF728B550FITX-INGREDIENT-DC920BE73CC0ITX-INGREDIENT-9630BCD44A60
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32636
Jx
2.19294
Jy
2.26288
Bic
0.69956
Cic
0.92156
Phi
3.1065
Sic
0.78305
Log D
3.375
Sc 0
19
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
3.674
Chi 0
13.4054
Chi 1
9.22387
Chi 2
8.17094
In Ch I
InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3
Mol Wt
256.301
Pmi X
90.191
Energy
31.91
Sc 3 C
7
Sc 3 P
42
Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC
Zagreb
102
Chi 3 C
1.23999
Chi 3 P
7.1686
Chi V 0
11.0647
Chi V 1
6.29819
Chi V 2
4.70523
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.61224
Mol Log P
3.175000000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
74.094
Chi 3 Ch
0
Dipole X
-2.70476
Dipole Y
-2.45803
Dipole Z
-0.0483
Iac Mean
1.33628
In Ch Ikey
HOVUVTNDNLNINP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
凹舌兰; 白手参
Admet Bbb
0.37
Chi V 3 C
0.54029
Chi V 3 P
3.63481
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
1
Iac Total
46.77
Jurs Rasa
0.8001
Jurs Rncg
0.27173
Jurs Rncs
14.3249
Jurs Rpcg
0.25493
Jurs Rpcs
1.66248
Jurs Rpsa
0.19989
Jurs Sasa
427.745
Jurs Tasa
342.243
Jurs Tpsa
85.5026
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
73.8254
Shadow Xz
41.8218
Shadow Yz
28.4948
Shadow Nu
3.43977
Tcm Name2
AO SHE LAN; BAI SHOU SHEN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6498.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.65512
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
9.593
Es Sum Ss O
10.809
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3587
Kappa 2 Am
4.77585
Kappa 3 Am
2.05856
Num Hdonors
1
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
9.477
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.599
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
3.333
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-125.354
Jurs Dpsa 3
42.7176
Jurs Fnsa 1
0.64652
Jurs Fnsa 2
-0.85863
Jurs Fnsa 3
-0.0835
Jurs Fpsa 1
0.35347
Jurs Fpsa 2
0.11825
Jurs Fpsa 3
0.01637
Jurs Pnsa 1
276.55
Jurs Pnsa 2
-367.272
Jurs Pnsa 3
-35.7142
Jurs Ppsa 1
151.195
Jurs Ppsa 3
7.00337
Jurs Wnsa 1
118.293
Jurs Wnsa 2
-157.099
Jurs Wnsa 3
-15.2766
Jurs Wpsa 1
64.6731
Jurs Wpsa 3
2.99565
Num Pi Bonds
0
Tcm Name En
Frog Orchid; European Gymnadenia
Admet Psa 2 D
38.675
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.853
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
1
Admet Alog P98
3.674
Admet Ext Ppb
0.844767
Drug Likeness
0.897
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
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.7102
Shadow Xyfrac
0.57539
Shadow Xzfrac
0.75845
Shadow Yzfrac
0.76393
Strain Energy
31.12
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
256.11
Molecular Sasa
453.16
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7722
Shadow Ylength
9.3162
Shadow Zlength
4.00379
Admet Bbb Level
1
Isomeric Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC
Molecular Savol
398.394
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
1.34262
Admet Solubility
-4.397
Canonical Smiles
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)OC
Herb Alias Names
5,7-dimethoxy-9,10-dihydrophenanthren-2-ol41060-20-29,10-Dihydro-5,7-dimethoxyphenanthren-2-olV897GN013QC102727-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthreneAC1L49HHUNII-V897GN013QCHEBI:7779
Minimized Energy
0.79
Molecular Weight
256.110
Molecular Volume
211.28
Molecular Weight
256.3 g/mol
Num Macro Chains
0
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
64.2143
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.187
Admet Ext Hepatotoxic
1.1
Admet Unknown Alog P98
0
Molecular Surface Area
263.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
38.69
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
9.52808
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1865
Admet Ext Ppb Applicability#Mdpvalue
0.975319
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
10.2659
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015559
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.048889
Quantitative Estimate Of Drug Likeness（Qed）
0.897