ITCMDBv1
IngredientID 24472

Leucosceptoside

C30H38O15

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Herb: 11Ingredient: 1Target: 4Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24472
Core Entity Id
30390
Source Entity Count
1
Preferred Name
Leucosceptoside
Name En
Pubchem Id
10394343
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Molecular Formula
C30H38O15
Molecular Weight
638.6190
Inchikey
ZMYQRHSOVRDQDL-CPPDSBOHSA-N
Inchi
InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Cas Id
83529-62-8
Ob Score
1.0789
Mol Logp
-0.7129
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
11
Drug Likeness
0.0860
Polar Surface Area
175.3700
Molecular Volume
381.0700
Alogp
1.5680

Names

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

Name
Leucosceptoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leucosceptoside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leucosceptoside A_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leucosceptoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leucosceptoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leucosceptoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucosceptoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leucosceptoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leucosceptoside A_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leucosceptoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leucosceptoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucosceptoside a_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucosceptoside a_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leucosceptoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
leucosceptoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
leucosceptoside A_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
松蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SONG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Phtheirospermum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761981
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761981
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250350
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250350
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450121
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450121
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0138982
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0138982
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6865
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6865
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8018
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8018
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucosceptoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucosceptoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2157078
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2157078
Role
alias
Source
itcmdb_public
Preferred
No
Name
leucosceptoside a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Leucosceptoside ALeucosceptoside A_Qt松蒿SONG HAOJapanese Phtheirospermum((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateAKOS040761981BDBM50250350CHEMBL450121CS-0138982FS-6865HY-N8018SCHEMBL2157078

Cross References

Trusted external identifiers retained for this final record.

Cas
83529-62-8
Herb
HBIN033014HBIN033015HBIN033016
Npass
NPC100998
Tcmid
1271923459
Tcmsp
MOL000145MOL007797MOL007798
Sym Map
SMIT02810SMIT09169SMIT25040
Tcm Id
3020
Pub Chem
1039434374027662
Tcmbank
TCMBANKIN012271TCMBANKIN044753TCMBANKIN060215
Etcm Ingredient
leucosceptoside A
Itcmdb Generated
ITX-INGREDIENT-2D9DC4FE086BITX-INGREDIENT-6C34EAB9CE60

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.28614
Jx
1.49026
Jy
1.596
Bic
0.78045
Cic
0.84313
Phi
9.5988
Sic
0.83562
Log D
1.56
Sc 0
35
Sc 1
37
Sc 2
51
Type
Other ingredients
Alog P
1.568
Chi 0
25.5348
Chi 1
16.7268
Chi 2
14.8537
In Ch I
InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
Mol Wt
638.6190000000008
Pmi X
178.696
Energy
34.09
Sc 3 C
12
Sc 3 P
65
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Zagreb
176
37 Flag
37
Chi 3 C
2.42501
Chi 3 P
12.6154
Chi V 0
18.8514
Chi V 1
10.7374
Chi V 2
7.81666
C Count
30
Kappa 1
29.5544
Kappa 2
14.2353
Kappa 3
8.24047
Mol Log P
-0.7128999999999999
N Count
0
O Count
15
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
121.23
Chi 3 Ch
0
Dipole X
-0.3539
Dipole Y
7.44633
Dipole Z
-0.04444
Iac Mean
1.48999
In Ch Ikey
ZMYQRHSOVRDQDL-CPPDSBOHSA-N
Is Chiral
0
Ob Score
1.0789451.0789452321.0794.1746784.1746781614.175
Suppress
0
Tcm Name
松蒿
Chi V 3 C
0.91724
Chi V 3 P
5.40121
Es Sum D O
12.292
Es Sum T N
0
E Adj Equ
523.672
E Adj Mag
680.587
Hba Count
5
Hbd Count
6
Iac Total
93.8699
Jurs Rasa
0.55261
Jurs Rncg
0.09425
Jurs Rncs
4.62534
Jurs Rpcg
0.18481
Jurs Rpcs
1.24985
Jurs Rpsa
0.44738
Jurs Sasa
751.314
Jurs Tasa
415.184
Jurs Tpsa
336.13
Num Atoms
35
Num Bonds
37
Num Rings
3
Shadow Xy
136.248
Shadow Xz
81.548
Shadow Yz
31.1917
Shadow Nu
5.41634
Tcm Name2
SONG HAO
V Adj Equ
403.102
V Adj Mag
459.5
Mol2 Path
/TCM_database/2007_3d_all/12725.mol2
Reference
660, 2499, 5020 3827
Chi V 3 Ch
0
Dipole Mag
7.45487
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
59.125
Es Sum Ss O
21.21
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.0444
Kappa 2 Am
12.4225
Kappa 3 Am
6.99401
Num Hdonors
8
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.707
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.796
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.478
Es Sum Dss C
-0.86
Es Sum S Ch3
1.385
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-336.372
Jurs Dpsa 3
141.733
Jurs Fnsa 1
0.72385
Jurs Fnsa 2
-3.02237
Jurs Fnsa 3
-0.16683
Jurs Fpsa 1
0.27614
Jurs Fpsa 2
0.42701
Jurs Fpsa 3
0.02182
Jurs Pnsa 1
543.843
Jurs Pnsa 2
-2270.74
Jurs Pnsa 3
-125.335
Jurs Ppsa 1
207.471
Jurs Ppsa 3
16.3986
Jurs Wnsa 1
408.596
Jurs Wnsa 2
-1706.04
Jurs Wnsa 3
-94.1656
Jurs Wpsa 1
155.876
Jurs Wpsa 3
12.3205
Num Pi Bonds
0
Tcm Name En
Japanese Phtheirospermum
Admet Psa 2 D
177.914
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.294
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.011
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
1.568
Admet Ext Ppb
-11.0083
Drug Likeness
0.086
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
15
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
18
Organic Count
35
Rad Of Gyration
6.52333
Shadow Xyfrac
0.59384
Shadow Xzfrac
0.73135
Shadow Yzfrac
0.73635
Strain Energy
36.03
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
492.163
Molecular Sasa
710.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.5752
Shadow Ylength
9.33603
Shadow Zlength
4.53721
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Molecular Savol
624.444
Molecule Weight
492.52638.68
Num Atom Classes
35
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.23273
Admet Solubility
-3.047
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Herb Alias Names
Leucosceptoside ACHEMBL450121((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateSCHEMBL2157078HY-N8018BDBM50250350AKOS040761981FS-6865CS-0138982
Minimized Energy
-1.94
Molecular Weight
638.220
Molecular Volume
381.07
Molecular Weight
0638.61
Num Macro Chains
0
Molecular Formula
C30H38O15
Molecular Formula
C30H38O15
Molecular Formula
C30H38O15
Num Rotatable Bonds
11
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
35
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
10
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.42
Admet Ext Hepatotoxic
-8.07276
Admet Unknown Alog P98
0
Molecular Surface Area
482.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
175.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.395
Admet Ext Ppb Applicability#Md
14.6421
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.3674
Admet Ext Ppb Applicability#Mdpvalue
5e-06
Molecular Fractional Polar Surface Area
0.363
Admet Ext Hepatotoxic Applicability#Md
12.3717
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.3e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.086