Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24190
- Core Entity Id
- 30073
- Source Entity Count
- 1
- Preferred Name
- Lappaol f
- Name En
- Pubchem Id
- 73425459
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4COC(=O)C4CC5=CC6=C(C(=C5)OC)OC(C6CO)C7=CC(=C(C=C7)O)OC
- Molecular Formula
- C40H42O12
- Molecular Weight
- 714.7640
- Inchikey
- YXNKOCZXAVTXTG-NYGVLQSXSA-N
- Inchi
- InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28-,29-,36+,37+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@H]4COC(=O)[C@@H]4CC5=CC6=C(C(=C5)OC)O[C@@H]([C@H]6CO)C7=CC(=C(C=C7)O)OC
- Cas Id
- 69394-17-8
- Ob Score
- 7.8188
- Mol Logp
- 5.1258
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1440
- Polar Surface Area
- 163.0000
- Molecular Volume
- 466.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lappaol F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lappaol F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lappaol F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lappaol f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lappaol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
牛蒡子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU BANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Great Burdock Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, 3,4-bis(((2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl)methyl)dihydro-, (3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, 3,4-bis(((2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl)methyl)dihydro-, (3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5CE539C44W
Role
alias
Source
itcmdb_public
Preferred
No
Name
5CE539C44W
Role
alias
Source
HERB_v2
Preferred
No
Name
69394-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
69394-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761967
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761967
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201318593
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201318593
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7223
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7223
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5CE539C44W
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5CE539C44W
Role
alias
Source
HERB_v2
Preferred
No
Name
lappaol f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛蒡子NIU BANG ZIGreat Burdock Fruit(3R,4R)-3,4-bis[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one2(3H)-Furanone, 3,4-bis(((2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl)methyl)dihydro-, (3R,4R)-5CE539C44W69394-17-8AKOS040761967DTXSID201318593HY-N7223UNII-5CE539C44W
Cross References
Trusted external identifiers retained for this final record.
Cas
69394-17-8
Herb
HBIN032665
Npass
NPC296974
Tcmid
12513
Tcmsp
MOL010877
Sym Map
SMIT11851SMIT16249
Tcm Id
231373067
Pub Chem
73425459
Tcmbank
TCMBANKIN040878
Etcm Ingredient
Lappaol F
Itcmdb Generated
ITX-INGREDIENT-D2EA1843534F
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
In Ch I
InChI=1S/C40H42O12/c1-46-32-15-22(5-7-30(32)43)36-28(17-41)26-11-20(13-34(48-3)38(26)51-36)9-24-19-50-40(45)25(24)10-21-12-27-29(18-42)37(52-39(27)35(14-21)49-4)23-6-8-31(44)33(16-23)47-2/h5-8,11-16,24-25,28-29,36-37,41-44H,9-10,17-19H2,1-4H3/t24-,25+,28-,29-,36+,37+/m0/s1
Mol Wt
714.7640000000004
Cas Id
69394-17-8
37 Flag
37
C Count
40
Mol Log P
5.125800000000007
N Count
0
O Count
12
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YXNKOCZXAVTXTG-NYGVLQSXSA-N
Ob Score
7.8187627.8187621167.819
Suppress
1
Tcm Name
牛蒡子
Tcm Name2
NIU BANG ZI
Mol2 Path
/TCM_database/2007_3d_all/12518.mol2
Reference
660, 5508
Num Hdonors
4
Tcm Name En
Great Burdock Fruit
Num H Donors
4
Drug Likeness
0.144
Num Hacceptors
12
Isomeric Smiles
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)C[C@H]4COC(=O)[C@@H]4CC5=CC6=C(C(=C5)OC)O[C@@H]([C@H]6CO)C7=CC(=C(C=C7)O)OC
Molecule Weight
714.82
Num H Acceptors
12
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4COC(=O)C4CC5=CC6=C(C(=C5)OC)OC(C6CO)C7=CC(=C(C=C7)O)OC
Herb Alias Names
69394-17-8UNII-5CE539C44W5CE539C44W2(3H)-Furanone, 3,4-bis(((2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl)methyl)dihydro-, (3R,4R)-2(3H)-Furanone, 3,4-bis[[(2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]methyl]dihydro-, (3R,4R)-(3R,4R)-3,4-bis[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-oneDTXSID201318593HY-N7223AKOS040761967
Molecular Weight
714.270
Molecular Volume
466
Molecular Weight
714.75
Molecule Formula
C40H42O12
Molecular Formula
C40H42O12
Molecular Formula
C40H42O12
Num Rotatable Bonds
12
Link Ingredient Id
11851.0
Num Rotatable Bonds
12
Molecular Polar Surface Area
163
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.144