ITCMDBv1
IngredientID 30218

Plaunol d

C20H22O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30218
Core Entity Id
36773
Source Entity Count
1
Preferred Name
Plaunol d
Name En
Pubchem Id
5462427
Smiles Canonical
C=C1CC2C34COC(C1(C3CC(C=C4C(=O)O2)O)CC(C5=COC=C5)O)O
Molecular Formula
C20H22O7
Molecular Weight
374.3890
Inchikey
PNFZVLPHKKVBRI-NZMLQMEOSA-N
Inchi
InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1
Isomeric Smiles
C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O
Cas Id
Ob Score
Mol Logp
1.2170
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.5390
Polar Surface Area
109.3600
Molecular Volume
284.6800
Alogp
0.2180

Names

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

Name
Plaunol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plaunol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
plaunol d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
66302-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
66302-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C09168
Role
alias
Source
HERB_v2
Preferred
No
Name
C09168
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8266
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8266
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40370991
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40370991
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60420144
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60420144
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108020
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108020
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,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-7-one66302-50-9C09168CHEBI:8266DTXCID40370991DTXSID60420144Q27108020近琴状巴豆JIN QIN ZHUANG BA DOULyrate-like Croton*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040238
Tcmid
17537
Tcm Id
156423690
Pub Chem
5462427
Tcmbank
TCMBANKIN007873TCMBANKIN056981
Itcmdb Generated
ITX-INGREDIENT-1A7A0CC7ECD7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.95822
Jx
1.58766
Jy
1.66301
Bic
0.76269
Cic
0.79665
Phi
3.60927
Sic
0.83245
Log D
0.218
Sc 0
27
Sc 1
31
Sc 2
50
Alog P
0.218
Chi 0
18.9743
Chi 1
12.8916
Chi 2
12.6727
In Ch I
InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1
Mol Wt
374.3890000000001
Pmi X
192.956
Energy
76.42
Sc 3 C
17
Sc 3 P
78
Smiles
C=C1CC2C34COC(C1(C3CC(C=C4C(=O)O2)O)CC(C5=COC=C5)O)O
Zagreb
162
Chi 3 C
2.5988
Chi 3 P
11.7491
Chi V 0
14.7063
Chi V 1
9.1876
Chi V 2
8.1583
Kappa 1
18.9927
Kappa 2
6.5
Kappa 3
2.46153
Mol Log P
1.217
Sc 3 Ch
0
Alog P Mr
92.976
Chi 3 Ch
0
Dipole X
0.95626
Dipole Y
8.07282
Dipole Z
-2.17064
Iac Mean
1.44741
In Ch Ikey
PNFZVLPHKKVBRI-NZMLQMEOSA-N
Is Chiral
0
Tcm Name
近琴状巴豆
Admet Bbb
-1.83
Chi V 3 C
1.58047
Chi V 3 P
7.09492
Es Sum D O
12.481
Es Sum T N
0
E Adj Equ
462.942
E Adj Mag
664.386
Hba Count
4
Hbd Count
2
Iac Total
70.9232
Jurs Rasa
0.56811
Jurs Rncg
0.1458
Jurs Rncs
6.28009
Jurs Rpcg
0.29062
Jurs Rpcs
1.75482
Jurs Rpsa
0.43188
Jurs Sasa
510.162
Jurs Tasa
289.831
Jurs Tpsa
220.33
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
79.565
Shadow Xz
65.0122
Shadow Yz
40.437
Shadow Nu
2.06072
Tcm Name2
JIN QIN ZHUANG BA DOU
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/6940.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
8.41406
Es Sum Aa N
0
Es Sum Aa O
5.07
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
32.167
Es Sum Ss O
11.38
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3367
Kappa 2 Am
5.62104
Kappa 3 Am
2.06053
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.612
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.594
Es Sum Aas N
0
Es Sum D Ch2
4.179
Es Sum Dds N
0
Es Sum Ds Ch
1.56
Es Sum Dss C
0.659
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
-213.568
Jurs Dpsa 3
89.3899
Jurs Fnsa 1
0.70931
Jurs Fnsa 2
-1.89241
Jurs Fnsa 3
-0.15459
Jurs Fpsa 1
0.29068
Jurs Fpsa 2
0.28947
Jurs Fpsa 3
0.02063
Jurs Pnsa 1
361.865
Jurs Pnsa 2
-965.435
Jurs Pnsa 3
-78.8616
Jurs Ppsa 1
148.297
Jurs Ppsa 3
10.5283
Jurs Wnsa 1
184.61
Jurs Wnsa 2
-492.528
Jurs Wnsa 3
-40.2322
Jurs Wpsa 1
75.6555
Jurs Wpsa 3
5.37114
Num Pi Bonds
0
Tcm Name En
Lyrate-like Croton*
Admet Psa 2 D
110.161
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.034
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.679
Es Sum Sss Nh
0
Es Sum Ssss C
-1.73
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
0.218
Admet Ext Ppb
-2.34903
Drug Likeness
0.539
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
3
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
27
Rad Of Gyration
2.9752
Shadow Xyfrac
0.62294
Shadow Xzfrac
0.60612
Shadow Yzfrac
0.65241
Strain Energy
24.51
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
374.137
Molecular Sasa
518.822
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8671
Shadow Ylength
8.59104
Shadow Zlength
7.21449
Admet Bbb Level
3
Isomeric Smiles
C=C1C[C@@H]2[C@]34CO[C@@H]([C@]1([C@H]3C[C@@H](C=C4C(=O)O2)O)C[C@@H](C5=COC=C5)O)O
Molecular Savol
454.322
Num Atom Classes
27
Num Bridge Bonds
10
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.17096
Admet Solubility
-2.066
Canonical Smiles
C=C1CC2C34COC(C1(C3CC(C=C4C(=O)O2)O)CC(C5=COC=C5)O)O
Herb Alias Names
66302-50-9(1R,2S,4S,9R,12S,13S)-12-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadec-5-en-7-oneDTXSID60420144(1R,2S,4S,9R,12S,13S)-12-((2S)-2-(furan-3-yl)-2-hydroxyethyl)-4,13-dihydroxy-11-methylidene-8,14-dioxatetracyclo(7.6.0.01,6.02,12)pentadec-5-en-7-oneC09168CHEBI:8266DTXCID40370991Q27108020
Minimized Energy
51.91
Molecular Volume
284.68
Molecular Weight
374.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
3
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
178.795
Num Bridge Head Atoms
2
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.465
Admet Ext Hepatotoxic
-4.64676
Admet Unknown Alog P98
0
Molecular Surface Area
346.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
109.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.344
Admet Ext Ppb Applicability#Md
20.8888
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1019
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.315
Admet Ext Hepatotoxic Applicability#Md
13.4742
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0