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Herb: 1Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38172
- Core Entity Id
- 62412
- Source Entity Count
- 1
- Preferred Name
- 12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.5000
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 37.9769
- Mol Logp
- 3.7200
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 66.7600
- Molecular Volume
- 294.2900
- Alogp
- 3.7200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12S,16S(R)-Dihydroxy-Ent-Labda-7,13-Dien-15,16-Olide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
12S,16S(R)-Dihydroxy-Ent-Labda-7,13-Dien-15,16-Olide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000974
Tcmsp
MOL011903
Sym Map
SMIT12744
Tcmbank
TCMBANKIN045865
Etcm Ingredient
12s,16s(r)-dihydroxy-ent-labda-7,13-dien-15,16-olide
Itcmdb Generated
ITX-INGREDIENT-C133B21E7D9C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83496
Jx
1.82148
Jy
1.86955
Bic
0.78941
Cic
0.75
Phi
4.51972
Sic
0.83642
Log D
3.72
Sc 0
24
Sc 1
26
Sc 2
41
Type
Other ingredients
Alog P
3.72
Chi 0
17.6983
Chi 1
11.1485
Chi 2
11.4924
Pmi X
151.449
Energy
33
Sc 3 C
15
Sc 3 P
55
Zagreb
134
37 Flag
37
Chi 3 C
3.09502
Chi 3 P
9.25677
Chi V 0
15.2106
Chi V 1
9.09852
Chi V 2
8.82205
C Count
20
Kappa 1
18.7811
Kappa 2
6.62224
Kappa 3
3.35999
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
93.896
Chi 3 Ch
0
Dipole X
10.9094
Dipole Y
-2.17461
Dipole Z
0.0045
Iac Mean
1.27997
Is Chiral
0
Ob Score
37.9769427637.97694337.977
Suppress
0
Admet Bbb
-0.078
Chi V 3 C
2.40236
Chi V 3 P
6.93834
Es Sum D O
11.319
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
2
Hbd Count
1
Iac Total
69.1186
Jurs Rasa
0.68137
Jurs Rncg
0.19839
Jurs Rncs
7.22743
Jurs Rpcg
0.4836
Jurs Rpcs
4.67215
Jurs Rpsa
0.31862
Jurs Sasa
518.59
Jurs Tasa
353.353
Jurs Tpsa
165.237
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
83.8875
Shadow Xz
61.0215
Shadow Yz
38.8333
Shadow Nu
2.06424
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/蔓荆子/structure/12S,16S(R)-Dihydroxy-ent-labda-7,13-dien-15,16-olide.mol2
Chi V 3 Ch
0
Dipole Mag
11.124
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
20.473
Es Sum Ss O
4.725
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8403
Kappa 2 Am
6.08025
Kappa 3 Am
3.03451
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.569
Es Sum Dss C
1.051
Es Sum S Ch3
9.258
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-417.149
Jurs Dpsa 3
72.9045
Jurs Fnsa 1
0.90219
Jurs Fnsa 2
-1.76674
Jurs Fnsa 3
-0.12873
Jurs Fpsa 1
0.0978
Jurs Fpsa 2
0.05828
Jurs Fpsa 3
0.01185
Jurs Pnsa 1
467.87
Jurs Pnsa 2
-916.213
Jurs Pnsa 3
-66.7556
Jurs Ppsa 1
50.7205
Jurs Ppsa 3
6.14886
Jurs Wnsa 1
242.633
Jurs Wnsa 2
-475.139
Jurs Wnsa 3
-34.6188
Jurs Wpsa 1
26.3031
Jurs Wpsa 3
3.18874
Num Pi Bonds
0
Admet Psa 2 D
67.861
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
5.272
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.291
Es Sum Sss Nh
0
Es Sum Ssss C
0.453
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.72
Admet Ext Ppb
0.416485
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
4
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 Fragments
1
Num Hydrogens
30
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.07228
Shadow Xyfrac
0.63297
Shadow Xzfrac
0.60873
Shadow Yzfrac
0.60486
Strain Energy
9.3
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
334.214
Molecular Sasa
528.839
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.385
Shadow Ylength
9.21293
Shadow Zlength
6.96864
Admet Bbb Level
2
Molecular Savol
453.424
Molecule Weight
334.5
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.21958
Admet Solubility
-4.381
Minimized Energy
23.7
Molecular Weight
334.210
Molecular Volume
294.29
Molecular Weight
334.5
Num Macro Chains
0
Molecular Formula
C20H30O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.147
Admet Ext Hepatotoxic
-6.9156
Admet Unknown Alog P98
0
Molecular Surface Area
369.09
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
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
11.5484
Fda Maximum Daily Dose (Fdamdd)
0.971
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.65416
Admet Ext Ppb Applicability#Mdpvalue
0.229031
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
10.5396
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.870556
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024131
Quantitative Estimate Of Drug Likeness（Qed）
0.686