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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30299
- Core Entity Id
- 36863
- Source Entity Count
- 1
- Preferred Name
- Podolide
- Name En
- Pubchem Id
- 99535
- Smiles Canonical
- CC(C)C1C23C(O2)C4C5C(C3=CC(=O)O1)(CC=CC5(C(=O)O4)C)C
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- NGMZHPQMBVXJMC-DXNUVPBBSA-N
- Inchi
- InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.1595
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4190
- Polar Surface Area
- 65.1300
- Molecular Volume
- 273.7100
- Alogp
- 2.2490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Podolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Podolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
podolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4R,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4R,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
55786-36-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
55786-36-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C09173
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09173
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8279
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8279
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465652
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465652
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 238978
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 238978
Role
alias
Source
HERB_v2
Preferred
No
Name
Podolactone B, 1,2-deepoxy-2,3-didehydro-3,15,16-trideoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Podolactone B, 1,2-deepoxy-2,3-didehydro-3,15,16-trideoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108037
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108037
Role
alias
Source
HERB_v2
Preferred
No
Name
西罗汉松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI LUO HAN SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Musengerra Podocarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,4R,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dione55786-36-2C09173CHEBI:8279CHEMBL465652NSC 238978Podolactone B, 1,2-deepoxy-2,3-didehydro-3,15,16-trideoxy-Q27108037西罗汉松XI LUO HAN SONGMusengerra Podocarpus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040355
Tcmid
17577
Tcm Id
153823700
Pub Chem
99535
Tcmbank
TCMBANKIN030361TCMBANKIN054074
Itcmdb Generated
ITX-INGREDIENT-91674A89FEB0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91829
Jx
1.68246
Jy
1.75862
Bic
0.78365
Cic
0.66666
Phi
2.55314
Sic
0.85459
Log D
2.249
Sc 0
24
Sc 1
28
Sc 2
49
Alog P
2.249
Chi 0
17.0685
Chi 1
11.2485
Chi 2
12.0461
In Ch I
InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1
Mol Wt
330.3800000000001
Pmi X
161.481
Energy
100.12
Sc 3 C
20
Sc 3 P
76
Smiles
CC(C)C1C23C(O2)C4C5C(C3=CC(=O)O1)(CC=CC5(C(=O)O4)C)C
Zagreb
154
Chi 3 C
3.21862
Chi 3 P
10.6822
Chi V 0
14.3672
Chi V 1
8.74828
Chi V 2
8.64532
Kappa 1
16.1939
Kappa 2
4.6364
Kappa 3
1.75969
Mol Log P
2.1595
Sc 3 Ch
1
Alog P Mr
85.415
Chi 3 Ch
0.20412
Dipole X
-0.25626
Dipole Y
-1.07141
Dipole Z
0.17689
Iac Mean
1.38382
In Ch Ikey
NGMZHPQMBVXJMC-DXNUVPBBSA-N
Is Chiral
0
Tcm Name
西罗汉松
Admet Bbb
-0.43
Chi V 3 C
2.22846
Chi V 3 P
6.78763
Es Sum D O
24.878
Es Sum T N
0
E Adj Equ
426.155
E Adj Mag
648.242
Hba Count
5
Hbd Count
0
Iac Total
63.6561
Jurs Rasa
0.67806
Jurs Rncg
0.18329
Jurs Rncs
4.51701
Jurs Rpcg
0.2503
Jurs Rpcs
2.0555
Jurs Rpsa
0.32193
Jurs Sasa
477.661
Jurs Tasa
323.887
Jurs Tpsa
153.774
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
75.9973
Shadow Xz
55.7435
Shadow Yz
38.8042
Shadow Nu
1.78599
Tcm Name2
XI LUO HAN SONG
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6956.mol2
Reference
5
Chi V 3 Ch
0.11785
Dipole Mag
1.11573
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
0
Es Sum Ss O
17.685
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9942
Kappa 2 Am
4.08661
Kappa 3 Am
1.51274
Num Hdonors
0
Num Chains
6
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
5.664
Es Sum Dss C
0.521
Es Sum S Ch3
8.17
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-359.796
Jurs Dpsa 3
62.8857
Jurs Fnsa 1
0.87662
Jurs Fnsa 2
-1.7002
Jurs Fnsa 3
-0.11864
Jurs Fpsa 1
0.12337
Jurs Fpsa 2
0.14086
Jurs Fpsa 3
0.01301
Jurs Pnsa 1
418.729
Jurs Pnsa 2
-812.119
Jurs Pnsa 3
-56.6694
Jurs Ppsa 1
58.9324
Jurs Ppsa 3
6.21635
Jurs Wnsa 1
200.01
Jurs Wnsa 2
-387.917
Jurs Wnsa 3
-27.0688
Jurs Wpsa 1
28.1497
Jurs Wpsa 3
2.9693
Num Pi Bonds
0
Tcm Name En
Musengerra Podocarpus
Admet Psa 2 D
61.391
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.779
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.686
Es Sum Sss Nh
0
Es Sum Ssss C
-1.598
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.249
Admet Ext Ppb
-3.40138
Drug Likeness
0.419
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
3
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
2.50001
Shadow Xyfrac
0.66261
Shadow Xzfrac
0.64625
Shadow Yzfrac
0.60425
Strain Energy
18.82
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
330.147
Molecular Sasa
456.193
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4118
Shadow Ylength
9.24067
Shadow Zlength
6.9495
Admet Bbb Level
2
Isomeric Smiles
CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C
Molecular Savol
397.23
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.11839
Admet Solubility
-4.722
Canonical Smiles
CC(C)C1C23C(O2)C4C5C(C3=CC(=O)O1)(CC=CC5(C(=O)O4)C)C
Herb Alias Names
55786-36-2CHEBI:8279(1S,2R,4R,5R,10S,14S,17R)-10,14-dimethyl-5-propan-2-yl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,12-diene-7,15-dioneCHEMBL465652Podolactone B, 1,2-deepoxy-2,3-didehydro-3,15,16-trideoxy-C09173NSC 238978Q27108037
Minimized Energy
81.3
Molecular Volume
273.71
Molecular Weight
330.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.39
Admet Ext Hepatotoxic
-5.56258
Admet Unknown Alog P98
0
Molecular Surface Area
317.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
65.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
13.7419
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.01769
Admet Ext Ppb Applicability#Mdpvalue
0.000325
Molecular Fractional Polar Surface Area
0.205
Admet Ext Hepatotoxic Applicability#Md
10.7499
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.384434
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013317