ITCMDBv1
IngredientID 27416

Neonuezhenide

C31H42O18

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27416
Core Entity Id
33660
Source Entity Count
1
Preferred Name
Neonuezhenide
Name En
Pubchem Id
101720830
Smiles Canonical
[C@@]1([H])(C([H])([H])C(OC([H])([H])[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])O2)=O)\C(=C([H])\C([H])([H])[H])\[C@]( [H])(O[C@]([H])(O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])=C1C(OC([H])([H])[H])=O
Molecular Formula
C31H42O18
Molecular Weight
702.6590
Inchikey
IQOYABZSYGZAAQ-OEUACMKRSA-N
Inchi
InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
Isomeric Smiles
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O)O
Cas Id
Ob Score
6.9990
Mol Logp
-2.8100
Num H Donors
9
Num H Acceptors
18
Num Rotatable Bonds
12
Drug Likeness
0.0600
Polar Surface Area
281.0000
Molecular Volume
442.0000
Alogp
-2.0000

Names

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

Name
Neonuezhenide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neonuezhenide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neonuezhenide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neonuezhenide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neonuezhenide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neonuezhenide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
女贞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ligustrum lucidum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
96382-91-1
Role
alias
Source
HERB_v2
Preferred
No
Name
96382-91-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34910
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34910
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760150
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760150
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4744112
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4744112
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016890
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0016890
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-76089
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-76089
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1449
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1449
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
TS-10115
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-10115
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

女贞子Ligustrum lucidum96382-91-1AC-34910AKOS040760150CHEMBL4744112CS-0016890DA-76089HY-N1449Methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylateTS-1011513.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036698
Npass
NPC198577
Tcmid
15430
Tcmsp
MOL005214
Sym Map
SMIT07006
Pub Chem
101720830647672374202888
Tcmbank
TCMBANKIN044840
Etcm Ingredient
neonuezhenide
Itcmdb Generated
ITX-INGREDIENT-B05EB5FB6A7C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-2
In Ch I
InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
Mol Wt
702.6590000000003
Smiles
[C@@]1([H])(C([H])([H])C(OC([H])([H])[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])O2)=O)\C(=C([H])\C([H])([H])[H])\[C@]( [H])(O[C@]([H])(O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])OC([H])=C1C(OC([H])([H])[H])=O
37 Flag
37
C Count
31
Mol Log P
-2.809999999999991
N Count
0
O Count
18
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IQOYABZSYGZAAQ-OEUACMKRSA-N
Ob Score
6.9996.9993385446.999339
Suppress
0
Tcm Name
女贞子
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/neonuezhenide.mol2
Reference
2633, 3545, 4141
Num Hdonors
9
Tcm Name En
Ligustrum lucidum
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
9
Drug Likeness
0.06
Num Hacceptors
18
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Isomeric Smiles
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O)O
Molecule Weight
702.73
Num H Acceptors
18
Canonical Smiles
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
96382-91-1Methyl (4S,5E,6S)-4-[2-[[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylateCHEMBL4744112HY-N1449AKOS040760150AC-34910DA-76089TS-10115CS-0016890
Molecular Weight
702.240
Molecular Volume
442
Molecular Weight
703
Molecular Formula
C31H42O18
Molecular Formula
C31H42O18
Molecular Formula
C31H42O18
Num Rotatable Bonds
12
Num Rotatable Bonds
14
Molecular Polar Surface Area
281
Fda Maximum Daily Dose (Fdamdd)
0.080
Quantitative Estimate Of Drug Likeness（Qed）
0.060