ITCMDBv1
IngredientID 1990

2-hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene

C18H16O3

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1990
Core Entity Id
5400
Source Entity Count
1
Preferred Name
2-hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene
Name En
Pubchem Id
91099236
Smiles Canonical
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)C(=O)O)C=C)O
Molecular Formula
C18H16O3
Molecular Weight
280.3230
Inchikey
VYUORFXKOFIHIH-UHFFFAOYSA-N
Inchi
InChI=1S/C18H16O3/c1-3-11-8-13(18(20)21)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,19H,1,4-5H2,2H3,(H,20,21)
Isomeric Smiles
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)C(=O)O)C=C)O
Cas Id
Ob Score
24.8296
Mol Logp
3.8074
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.8790
Polar Surface Area
57.5300
Molecular Volume
229.1200
Alogp
4.3740

Names

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

Name
2-Hydroxy-7-Carboxy-1-Methyl-5-Ethenyl-9,10-Dihydrophenanthrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxy-7-Carboxy-1-Methyl-5-Ethenyl-9,10-Dihydrophenanthrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灯芯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG XIN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BDBM50537500
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50537500
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4562825
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4562825
Role
alias
Source
HERB_v2
Preferred
No
Name
7-carboxy-2-hydroxy-1-methyl-5-vinyl-9,10-dihydrophenanthrene
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

灯芯草DENG XIN CAOCommon RushBDBM50537500CHEMBL45628257-carboxy-2-hydroxy-1-methyl-5-vinyl-9,10-dihydrophenanthrene

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005771
Npass
NPC29980
Tcmid
9892
Tcmsp
MOL007919
Sym Map
SMIT00724
Pub Chem
91099236
Tcmbank
TCMBANKIN047295TCMBANKIN035871
Etcm Ingredient
2-hydroxy-7-carboxy-1-methyl-5-ethenyl-9,10-dihydrophenanthrene
Itcmdb Generated
ITX-INGREDIENT-3B98711BDDFEITX-INGREDIENT-5E1B2873CEE6

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.88017
Jx
2.29324
Jy
2.32914
Bic
0.78321
Cic
0.51213
Phi
3.23941
Sic
0.8834
Log D
2.78
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
4.374
Chi 0
15.1459
Chi 1
10.0241
Chi 2
9.30006
In Ch I
InChI=1S/C18H16O3/c1-3-11-8-13(18(20)21)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,19H,1,4-5H2,2H3,(H,20,21)
Mol Wt
280.323
Pmi X
106.361
Energy
36.97
Sc 3 C
9
Sc 3 P
48
Smiles
c1(C([H])([H])[H])c(C([H])([H])C([H])([H])c(c([H])c(C(O[H])=O)c([H])c2C([H])=C([H])[H])c23)c3c([H])c([H])c1O[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.64476
Chi 3 P
8.21022
Chi V 0
11.8107
Chi V 1
6.87075
Chi V 2
5.34467
C Count
18
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.8125
Mol Log P
3.807420000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.654
Chi 3 Ch
0
Dipole X
-2.52565
Dipole Y
-6.24213
Dipole Z
0.06113
Iac Mean
1.3226
In Ch Ikey
VYUORFXKOFIHIH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.8296158224.82961624.83
Suppress
0
Tcm Name
灯芯草
Admet Bbb
0.266
Chi V 3 C
0.72697
Chi V 3 P
4.20093
Es Sum D O
11.231
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
1
Hbd Count
1
Iac Total
48.9362
Jurs Rasa
0.67824
Jurs Rncg
0.24213
Jurs Rncs
11.3116
Jurs Rpcg
0.70364
Jurs Rpcs
7.13787
Jurs Rpsa
0.32175
Jurs Sasa
460.442
Jurs Tasa
312.293
Jurs Tpsa
148.148
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.8032
Shadow Xz
42.8473
Shadow Yz
29.009
Shadow Nu
3.44895
Tcm Name2
DENG XIN CAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/09893.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
6.73399
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
19.083
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7393
Kappa 2 Am
4.95129
Kappa 3 Am
2.10954
Num Hdonors
2
Num Chains
5
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
7.005
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
3.81
Es Sum Dds N
0
Es Sum Ds Ch
1.696
Es Sum Dss C
-0.923
Es Sum S Ch3
1.915
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-416.001
Jurs Dpsa 3
61.7243
Jurs Fnsa 1
0.95174
Jurs Fnsa 2
-1.41752
Jurs Fnsa 3
-0.12598
Jurs Fpsa 1
0.04825
Jurs Fpsa 2
0.01989
Jurs Fpsa 3
0.00807
Jurs Pnsa 1
438.221
Jurs Pnsa 2
-652.685
Jurs Pnsa 3
-58.0055
Jurs Ppsa 1
22.2204
Jurs Ppsa 3
3.71888
Jurs Wnsa 1
201.775
Jurs Wnsa 2
-300.523
Jurs Wnsa 3
-26.7081
Jurs Wpsa 1
10.2312
Jurs Wpsa 3
1.71232
Num Pi Bonds
0
Tcm Name En
Common Rush
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(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
1.58
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
4.374
Admet Ext Ppb
6.12272
Drug Likeness
0.879
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
16
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.94356
Shadow Xyfrac
0.62619
Shadow Xzfrac
0.7687
Shadow Yzfrac
0.76587
Strain Energy
34.68
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
280.11
Molecular Sasa
472.141
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8652
Shadow Ylength
9.42191
Shadow Zlength
4.0201
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)C(=O)O)C=C)O
Molecular Savol
418.932
Molecule Weight
280.34
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.96642
Admet Solubility
-4.684
Canonical Smiles
CC1=C(C=CC2=C1CCC3=C2C(=CC(=C3)C(=O)O)C=C)O
Herb Alias Names
CHEMBL4562825BDBM50537500
Minimized Energy
2.29
Molecular Weight
280.110
Molecular Volume
229.12
Molecular Weight
280.34
Molecule Formula
C18H16O3
Num Macro Chains
0
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.187
Admet Ext Hepatotoxic
-0.153462
Admet Unknown Alog P98
0
Molecular Surface Area
282.23
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
0.242
Admet Ext Ppb Applicability#Md
10.7938
Fda Maximum Daily Dose (Fdamdd)
0.582
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7499
Admet Ext Ppb Applicability#Mdpvalue
0.594119
Molecular Fractional Polar Surface Area
0.203
Admet Ext Hepatotoxic Applicability#Md
11.1174
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004239
Quantitative Estimate Of Drug Likeness（Qed）
0.838