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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30216
- Core Entity Id
- 36771
- Source Entity Count
- 1
- Preferred Name
- Plaunol b
- Name En
- Pubchem Id
- 442074
- Smiles Canonical
- C=C1CC2C3(C(C14CC(OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO
- Molecular Formula
- C20H20O6
- Molecular Weight
- 356.3740
- Inchikey
- GQRWYOWPTLFVDK-AFJOWOCMSA-N
- Inchi
- InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1
- Isomeric Smiles
- C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.4544
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6470
- Polar Surface Area
- 85.9700
- Molecular Volume
- 277.4800
- Alogp
- 1.7110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plaunol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Plaunol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plaunol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
plaunol b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro(2-oxatricyclo(6.3.1.04,12)dodec-4-ene-9,3'-oxolane)-2',3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
69749-00-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
69749-00-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C09166
Role
alias
Source
HERB_v2
Preferred
No
Name
C09166
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8265
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8265
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108019
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108019
Role
alias
Source
itcmdb_public
Preferred
No
Name
近琴状巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN QIN ZHUANG BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lyrate-like Croton*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro(2-oxatricyclo(6.3.1.04,12)dodec-4-ene-9,3'-oxolane)-2',3-dione(1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione69749-00-4C09166CHEBI:8265Q27108019近琴状巴豆JIN QIN ZHUANG BA DOULyrate-like Croton*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040236
Npass
NPC267984
Tcmid
17535
Tcm Id
156623688
Pub Chem
442074
Tcmbank
TCMBANKIN003624TCMBANKIN052606
Etcm Ingredient
Plaunol B
Itcmdb Generated
ITX-INGREDIENT-CFBFCC28A7D1ITX-INGREDIENT-C5017D4A0461
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.71929
Jx
1.58818
Jy
1.65866
Bic
0.71665
Cic
0.98114
Phi
3.26699
Sic
0.79126
Log D
1.711
Sc 0
26
Sc 1
30
Sc 2
48
Alog P
1.711
Chi 0
18.1041
Chi 1
12.5357
Chi 2
11.8604
In Ch I
InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1
Mol Wt
356.3740000000001
Pmi X
150.9
Energy
103.01
Sc 3 C
16
Sc 3 P
77
Smiles
C=C1CC2C3(C(C14CC(OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO
Zagreb
156
Chi 3 C
2.24109
Chi 3 P
11.5231
Chi V 0
14.2725
Chi V 1
8.97679
Chi V 2
7.77395
Kappa 1
18.0556
Kappa 2
6.25
Kappa 3
2.23444
Mol Log P
2.454400000000001
Sc 3 Ch
0
Alog P Mr
90.391
Chi 3 Ch
0
Dipole X
0.97474
Dipole Y
0.82482
Dipole Z
-1.42938
Iac Mean
1.42819
In Ch Ikey
GQRWYOWPTLFVDK-AFJOWOCMSA-N
Is Chiral
0
Tcm Name
近琴状巴豆
Admet Bbb
-0.983
Chi V 3 C
1.41544
Chi V 3 P
6.92591
Es Sum D O
25.552
Es Sum T N
0
E Adj Equ
440.801
E Adj Mag
632.156
Hba Count
5
Hbd Count
1
Iac Total
65.697
Jurs Rasa
0.63181
Jurs Rncg
0.17841
Jurs Rncs
6.76742
Jurs Rpcg
0.27012
Jurs Rpcs
0.58717
Jurs Rpsa
0.36818
Jurs Sasa
503.838
Jurs Tasa
318.332
Jurs Tpsa
185.506
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
79.2426
Shadow Xz
63.9042
Shadow Yz
40.4148
Shadow Nu
2.08369
Tcm Name2
JIN QIN ZHUANG BA DOU
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/6938.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.91666
Es Sum Aa N
0
Es Sum Aa O
5.143
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.371
Es Sum Ss O
11.324
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1754
Kappa 2 Am
5.2513
Kappa 3 Am
1.80289
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.933
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.813
Es Sum Aas N
0
Es Sum D Ch2
4.197
Es Sum Dds N
0
Es Sum Ds Ch
1.865
Es Sum Dss C
0.568
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-262.795
Jurs Dpsa 3
72.5726
Jurs Fnsa 1
0.76079
Jurs Fnsa 2
-1.68562
Jurs Fnsa 3
-0.1294
Jurs Fpsa 1
0.2392
Jurs Fpsa 2
0.2562
Jurs Fpsa 3
0.01464
Jurs Pnsa 1
383.316
Jurs Pnsa 2
-849.278
Jurs Pnsa 3
-65.1946
Jurs Ppsa 1
120.522
Jurs Ppsa 3
7.37794
Jurs Wnsa 1
193.129
Jurs Wnsa 2
-427.898
Jurs Wnsa 3
-32.8475
Jurs Wpsa 1
60.7233
Jurs Wpsa 3
3.71728
Num Pi Bonds
0
Tcm Name En
Lyrate-like Croton*
Admet Psa 2 D
85.831
Es Count Aa N
0
Es Count Aa O
1
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
1.946
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.13
Es Sum Sss Nh
0
Es Sum Ssss C
-1.755
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.711
Admet Ext Ppb
-2.73174
Drug Likeness
0.647
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
Es Count S Ch3
0
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
6
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
24
Organic Count
26
Rad Of Gyration
3.03653
Shadow Xyfrac
0.62914
Shadow Xzfrac
0.60111
Shadow Yzfrac
0.6686
Strain Energy
39.06
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
356.126
Molecular Sasa
508.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8835
Shadow Ylength
8.46255
Shadow Zlength
7.14282
Admet Bbb Level
3
Isomeric Smiles
C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO
Molecular Savol
447.271
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.0062
Admet Solubility
-3.757
Canonical Smiles
C=C1CC2C3(C(C14CC(OC4=O)C5=COC=C5)CCC=C3C(=O)O2)CO
Herb Alias Names
69749-00-4(1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro[2-oxatricyclo[6.3.1.04,12]dodec-4-ene-9,3'-oxolane]-2',3-dione(1R,5'S,8S,9S,12R)-5'-(furan-3-yl)-12-(hydroxymethyl)-10-methylidenespiro(2-oxatricyclo(6.3.1.04,12)dodec-4-ene-9,3'-oxolane)-2',3-dioneC09166CHEBI:8265Q27108019
Minimized Energy
63.95
Molecular Weight
356.130
Molecular Volume
277.48
Molecular Weight
356.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
134.631
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.253
Admet Ext Hepatotoxic
-6.2492
Admet Unknown Alog P98
0
Molecular Surface Area
329.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
14.5509
Fda Maximum Daily Dose (Fdamdd)
0.861
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7367
Admet Ext Ppb Applicability#Mdpvalue
0.000007
Molecular Fractional Polar Surface Area
0.261
Admet Ext Hepatotoxic Applicability#Md
12.882
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000003
Quantitative Estimate Of Drug Likeness（Qed）
0.647