Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28083
- Core Entity Id
- 34401
- Source Entity Count
- 1
- Preferred Name
- Nuezhenide
- Name En
- Pubchem Id
- 11146840
- Smiles Canonical
- 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
- Molecular Formula
- C31H42O17
- Molecular Weight
- 686.6600
- Inchikey
- STKUCSFEBXPTAY-DTYPFZMBSA-N
- Inchi
- InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3
- 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
- Cas Id
- Ob Score
- 19.2966
- Mol Logp
- -2.5156
- Num H Donors
- 8
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0830
- Polar Surface Area
- 261.0000
- Molecular Volume
- 434.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(8 E)-Nüzhenide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nuezhenide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Specnuezhenide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(8 E)-Nüzhenide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(8 e)-nüzhenide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8 e)-nüzhenide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(8E)-Nüzhenide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(8E)-Nüzhenide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nuezhenide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nuezhenide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nuezhenide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Specneuzhenide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Specneuzhenide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Specneuzhenide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Specneuzhenide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Specnuezhenide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Specnuezhenide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Specnuezhenide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nuezhenide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
nuezhenide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
specneuzhenide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
specnuezhenide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
specnuezhenide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
女贞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
暴马子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO MA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Lilac
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ligustrum lucidum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,4S,E)-Methyl 3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4S,E)-Methyl 3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8E)-Nuezhenide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8E)-Nuezhenide
Role
alias
Source
HERB_v2
Preferred
No
Name
(8Z)-Nuzhenide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(8Z)-Nuzhenide
Role
alias
Source
HERB_v2
Preferred
No
Name
39011-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
39011-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
449733-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
449733-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183956
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183956
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3289607
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3289607
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4781403
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4781403
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001435
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001435
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD20274720
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD20274720
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (2S,4S,Z)-3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl (2S,4S,Z)-3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Nuezhenide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nuezhenide
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26562034
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26562034
Role
alias
Source
HERB_v2
Preferred
No
Name
Specnuezhenide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Specnuezhenide
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-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)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-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
methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-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
methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-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 5-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 5-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
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.
(8 E)-NüzhenideSpecnuezhenide(8E)-NüzhenideSpecneuzhenide女贞子暴马子BAO MA ZIAmur LilacLigustrum lucidum(2S,4S,E)-Methyl 3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate(8E)-Nuezhenide(8Z)-Nuzhenide39011-92-2449733-84-0CHEBI:183956CHEMBL3289607CHEMBL4781403MEGxp0_001435MFCD20274720Methyl (2S,4S,Z)-3-ethylidene-4-(2-oxo-2-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenethoxy)tetrahydro-2H-pyran-2-yl)methoxy)ethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylateSCHEMBL26562034methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylatemethyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylatemethyl 5-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate13.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.
Cas
39011-92-2
Herb
HBIN013713HBIN037583HBIN044487HBIN044488
Npass
NPC65262
Tcmid
15864158652526627292
Tcmsp
MOL005188
Sym Map
SMIT06983SMIT18817SMIT19894SMIT26894
Pub Chem
1114684013180137464409997298760891895359
Tcmbank
TCMBANKIN035772TCMBANKIN042352TCMBANKIN045702TCMBANKIN046510TCMBANKIN059406
Etcm Ingredient
(8E)-NüzhenideSpecneuzhenidenuezhenidespecnuezhenide
Itcmdb Generated
ITX-INGREDIENT-25BA844B97CEITX-INGREDIENT-5147FEEF723BITX-INGREDIENT-78EC4DABCAD9ITX-INGREDIENT-97EA8150F386ITX-INGREDIENT-99DE5092D2C6ITX-INGREDIENT-C7CAFA0A0A96ITX-INGREDIENT-E61C07CE2B6DITX-INGREDIENT-F95A11F2DABE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3-/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
Mol Wt
686.6600000000003
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[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])c(c([H])c([H])c3O[H])c([H])c3[H])O2)=O)\C(=C([H])\C([H])([H])[H])\[C@]([
H])(O[C@]4([H])O[C@]([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])=Oc1(C([H])([H])C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[C@@]3([H])\C(=C([H])/C([H])([H])[H])\[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H]
)([H])O[H])O4)OC([H])=C3C(OC([H])([H])[H])=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c(O[H])c([H])c1[H]
37 Flag
37
C Count
31
Mol Log P
-2.515599999999991
N Count
0
O Count
17
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
STKUCSFEBXPTAY-DTYPFZMBSA-NSTKUCSFEBXPTAY-GSUVRYNNSA-NSTKUCSFEBXPTAY-UHFFFAOYSA-N
Ob Score
19.296564719.29656519.297
Suppress
0
Tcm Name
女贞子暴马子
Tcm Name2
BAO MA ZI
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/nuezhenide.mol2/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/女贞子/3D/specnuezhenide.mol2/TCM_database/2003_3d_all/7845.mol2/TCM_database/2007_3d_all/15873.mol2
Reference
386386, 2789, 3545, 4175, 5508
Num Hdonors
8
Tcm Name En
Amur LilacLigustrum lucidum
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
8
Drug Likeness
0.083
Num Hacceptors
17
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)OC/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)OCC=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
Molecule Weight
686.73
Num H Acceptors
17
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
Herb Alias Names
NuezhenideSpecnuezhenide39011-92-2(8E)-Nuezhenidemethyl 5-ethylidene-4-[2-oxo-2-({3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl}methoxy)ethyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
Molecular Weight
686.240
Molecular Volume
434443
Molecular Weight
686.7 g/mol687
Molecular Formula
C31H42O17
Molecular Formula
C31H42O17
Molecular Formula
C31H42O17
Num Rotatable Bonds
12
Num Rotatable Bonds
14
Molecular Polar Surface Area
261
Fda Maximum Daily Dose (Fdamdd)
0.0120.0280.0420.061
Quantitative Estimate Of Drug Likeness（Qed）
0.083