Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24793
- Core Entity Id
- 30751
- Source Entity Count
- 1
- Preferred Name
- Lobetyolinin
- Name En
- Pubchem Id
- 101674034
- Smiles Canonical
- CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
- Molecular Formula
- C26H38O13
- Molecular Weight
- 558.5770
- Inchikey
- GDLSOFWVVAOUJI-FWTOVJONSA-N
- Inchi
- InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+
- Isomeric Smiles
- C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- 6.0788
- Mol Logp
- -3.7318
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0680
- Polar Surface Area
- 219.0000
- Molecular Volume
- 364.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lobetyolinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lobetyolinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lobetyolinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lobetyolinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lobetyolinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lobetyolinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
铜锤玉带草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TONG CHUI YU DAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Pratia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
142451-48-7
Role
alias
Source
HERB_v2
Preferred
No
Name
142451-48-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-1-(5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl 6-O-hexopyranosylhexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-1-(5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl 6-O-hexopyranosylhexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54983
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-54983
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20370914
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20370914
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00420067
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00420067
Role
alias
Source
HERB_v2
Preferred
No
Name
E80188
Role
alias
Source
itcmdb_public
Preferred
No
Name
E80188
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC654102
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC654102
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铜锤玉带草TONG CHUI YU DAI CAOCommon Pratia142451-48-72-Hydroxy-1-(5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl 6-O-hexopyranosylhexopyranoside2-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolDA-54983DTXCID20370914DTXSID00420067E80188NSC654102
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033456
Tcmid
12937
Tcmsp
MOL006036
Sym Map
SMIT07716
Pub Chem
1016740341316760001458658073750895459227
Tcmbank
TCMBANKIN038577
Etcm Ingredient
lobetyolinin
Itcmdb Generated
ITX-INGREDIENT-8DB3000F456A
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients
Alog P
-1
In Ch I
InChI=1S/C26H38O13/c1-2-3-4-5-7-10-15(29)16(11-8-6-9-12-27)37-26-24(35)22(33)20(31)18(39-26)14-36-25-23(34)21(32)19(30)17(13-28)38-25/h2-3,8,11,15-35H,6,9,12-14H2,1H3/b3-2+,11-8+
Mol Wt
558.5770000000003
37 Flag
37
C Count
26
Mol Log P
-3.731799999999995
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GDLSOFWVVAOUJI-FWTOVJONSA-N
Ob Score
6.0787886.0787880356.079
Suppress
0
Tcm Name
铜锤玉带草
Tcm Name2
TONG CHUI YU DAI CAO
Mol2 Path
/TCM_database/2007_3d_all/12943.mol2
Reference
3362
Num Hdonors
9
Tcm Name En
Common Pratia
Num H Donors
9
Drug Likeness
0.068
Num Hacceptors
13
Isomeric Smiles
C/C=C/C#CC#CC(C(/C=C/CCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Molecule Weight
556.67
Num H Acceptors
13
Canonical Smiles
CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Herb Alias Names
142451-48-7NSC6541022-[[6-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID00420067DTXCID20370914NSC-654102DA-54983E801882-Hydroxy-1-(5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl 6-O-hexopyranosylhexopyranoside
Molecular Weight
558.230
Molecular Volume
364
Molecular Weight
559
Molecule Formula
C26H38O13
Molecular Formula
C26H38O13
Molecular Formula
C26H38O13
Num Rotatable Bonds
11
Num Rotatable Bonds
14
Molecular Polar Surface Area
219
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.068