ITCMDBv1
IngredientID 32882

Sculponeatin b

C20H24O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32882
Core Entity Id
39743
Source Entity Count
1
Preferred Name
Sculponeatin b
Name En
Pubchem Id
133562823
Smiles Canonical
C=C1[C@@H]2CC[C@H]3[C@](C2)(C(=O)O[C@H]2CC[C@@]4(C)CO[C@@H]5OC[C@]23[C@H]54)[C@@H]1O
Molecular Formula
C20H24O6
Molecular Weight
360.4060
Inchikey
VITOUEAQSWAQLD-ZIFJAMSESA-N
Inchi
InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3)O
Cas Id
Ob Score
Mol Logp
1.2134
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.3970
Polar Surface Area
64.9900
Molecular Volume
284.0000
Alogp
1.3860

Names

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

Name
Sculponeatin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sculponeatin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sculponeatin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sculponeatin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sculponeatin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sculponeatin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sculponeatin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄花香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄花香茶菜; 糙苏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUANG HUA XIANG CHA CAI; CAO SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowflower Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Yellowflower Rabdosia; Jerusalemsage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
85287-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
85287-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762319
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762319
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1079531
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079531
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9101
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9101
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1257
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1257
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11217046
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11217046
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sculponeatin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sculponeatin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Sculponeatin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Sculponeatin B
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sculponeatin A黄花香茶菜黄花香茶菜; 糙苏HUANG HUA XIANG CHA CAIHUANG HUA XIANG CHA CAI; CAO SUYellowflower RabdosiaYellowflower Rabdosia; Jerusalemsage(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dione(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione85287-60-1AKOS040762319CHEMBL1079531FS-9101HY-N1257SCHEMBL11217046

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043475HBIN043476
Npass
NPC98633
Tcmid
1955919560
Tcm Id
23892
Pub Chem
13356282315922655
Tcmbank
TCMBANKIN004791TCMBANKIN011101TCMBANKIN053302
Etcm Ingredient
Sculponeatin A
Itcmdb Generated
ITX-INGREDIENT-1EDDE0307958ITX-INGREDIENT-65064B7920DBITX-INGREDIENT-E29671D898B2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.74927
Jx
1.50669
Jy
1.56893
Bic
0.74985
Cic
0.89458
Phi
2.68572
Sic
0.80736
Log D
1.386
Sc 0
25
Sc 1
30
Sc 2
52
Alog P
1.386
Chi 0
17.1899
Chi 1
11.933
Chi 2
12.3081
In Ch I
InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1
Mol Wt
360.4060000000001
Pmi X
184.704
Energy
101.74
Sc 3 C
20
Sc 3 P
86
Smiles
C1([H])([H])[C@]([H])(OC(=O)[C@@]2(C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]2([H])O[H])C([H])([H])C3([H])[H])[C@]34[H])[C@]45[C@]([H])([C@@]([H])(OC5([H])[H])OC6([H])[H])[C@@]6(C([H])([H])[H])C1([H])[H]CC12CCC3C4(C1C(OC2)OC4)C5C(CC6CC5(C(=O)C6=C)C(=O)O3)O
Zagreb
164
Chi 3 C
2.92845
Chi 3 P
12.3346
Chi V 0
14.7012
Chi V 1
9.7444
Chi V 2
9.71589
Kappa 1
16
Kappa 2
4.69526
Kappa 3
1.57057
Mol Log P
1.2134
Sc 3 Ch
0
Alog P Mr
88.016
Chi 3 Ch
0
Dipole X
-2.58246
Dipole Y
0.70151
Dipole Z
-3.11399
Iac Mean
1.3536
In Ch Ikey
VITOUEAQSWAQLD-ZIFJAMSESA-N
Is Chiral
0
Tcm Name
黄花香茶菜黄花香茶菜; 糙苏
Admet Bbb
-0.753
Chi V 3 C
2.35036
Chi V 3 P
8.90547
Es Sum D O
13.167
Es Sum T N
0
E Adj Equ
464.804
E Adj Mag
696.846
Hba Count
4
Hbd Count
1
Iac Total
69.034
Jurs Rasa
0.69727
Jurs Rncg
0.18573
Jurs Rncs
5.01501
Jurs Rpcg
0.31338
Jurs Rpcs
1.36242
Jurs Rpsa
0.30272
Jurs Sasa
461.037
Jurs Tasa
321.471
Jurs Tpsa
139.566
Num Atoms
25
Num Bonds
30
Num Rings
6
Shadow Xy
66.99
Shadow Xz
60.699
Shadow Yz
42.06
Shadow Nu
1.46802
Tcm Name2
HUANG HUA XIANG CHA CAIHUANG HUA XIANG CHA CAI; CAO SU
V Adj Equ
285.116
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/7606.mol2/TCM_database/2007_3d_all/19575.mol2
Reference
4067672661, 4067
Chi V 3 Ch
0
Dipole Mag
4.10586
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
11.07
Es Sum Ss O
18.272
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3217
Kappa 2 Am
4.38223
Kappa 3 Am
1.44461
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
3
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
4.127
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.653
Es Sum S Ch3
2.308
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.571
Jurs Dpsa 3
63.897
Jurs Fnsa 1
0.8444
Jurs Fnsa 2
-1.76206
Jurs Fnsa 3
-0.1254
Jurs Fpsa 1
0.15559
Jurs Fpsa 2
0.13437
Jurs Fpsa 3
0.01319
Jurs Pnsa 1
389.304
Jurs Pnsa 2
-812.373
Jurs Pnsa 3
-57.8139
Jurs Ppsa 1
71.7333
Jurs Ppsa 3
6.08319
Jurs Wnsa 1
179.484
Jurs Wnsa 2
-374.534
Jurs Wnsa 3
-26.6544
Jurs Wpsa 1
33.0717
Jurs Wpsa 3
2.80457
Num Pi Bonds
0
Tcm Name En
Yellowflower RabdosiaYellowflower Rabdosia; Jerusalemsage
Admet Psa 2 D
64.906
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.863
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.445
Es Sum Sss Nh
0
Es Sum Ssss C
-0.937
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.386
Admet Ext Ppb
-0.904992
Drug Likeness
0.397
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
26
Organic Count
25
Rad Of Gyration
2.37322
Shadow Xyfrac
0.70607
Shadow Xzfrac
0.67992
Shadow Yzfrac
0.65079
Strain Energy
21.42
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
346.178
Molecular Sasa
476.991
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4479
Shadow Ylength
8.28769
Shadow Zlength
7.79817
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3)O
Molecular Savol
410.046
Num Atom Classes
25
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.6034
Admet Solubility
-3.848
Canonical Smiles
CC12CCC3C4(C1C(OC2)OC4)C5C(CC6CC5(C(=O)C6=C)C(=O)O3)O
Herb Alias Names
85287-60-1Sculponeatin B(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosane-7,9-dioneCHEMBL1079531SCHEMBL11217046HY-N1257AKOS040762319FS-9101
Minimized Energy
80.32
Molecular Weight
360.160
Molecular Volume
284
Molecular Weight
346.417360.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6C20H26O5
Molecular Formula
C20H24O6
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.655
Admet Ext Hepatotoxic
-8.31504
Admet Unknown Alog P98
0
Molecular Surface Area
321.72
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.203
Admet Ext Ppb Applicability#Md
19.0086
Fda Maximum Daily Dose (Fdamdd)
0.581
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.9822
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
10.7446
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.397588
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013525
Quantitative Estimate Of Drug Likeness（Qed）
0.397