Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24105
- Core Entity Id
- 29977
- Source Entity Count
- 1
- Preferred Name
- Lactucaside
- Name En
- Pubchem Id
- 44566763
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C3C(C(OC3O)C4=CC(=C(C=C4)O)OC)C(O2)OC5C(C(C(C(O5)CO)O)O)O)O
- Molecular Formula
- C26H32O13
- Molecular Weight
- 552.5290
- Inchikey
- PVLQCQIILHIDGG-BFDPLWEFSA-N
- Inchi
- InChI=1S/C26H32O13/c1-34-14-7-10(3-5-12(14)28)22-17-18(23(37-24(17)33)11-4-6-13(29)15(8-11)35-2)25(38-22)39-26-21(32)20(31)19(30)16(9-27)36-26/h3-8,16-33H,9H2,1-2H3/t16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@@H]2[C@@H]3[C@@H]([C@H](O[C@H]3O)C4=CC(=C(C=C4)O)OC)[C@@H](O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3488
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactucaside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lactucaside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lactucaside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lactucaside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山莴苣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN WO JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Lettuce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(1S,3R,3aS,4S,6S,6aS)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[[(1S,3R,3aS,4S,6S,6aS)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山莴苣SHAN WO JUIndian Lettuce(2S,3R,4S,5S,6R)-2-[[(1S,3R,3aS,4S,6S,6aS)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032542
Npass
NPC483499
Tcmid
12439
Pub Chem
445667636918761
Tcmbank
TCMBANKIN045198
Etcm Ingredient
Lactucaside
Itcmdb Generated
ITX-INGREDIENT-2BAAD96AE3C9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O13/c1-34-14-7-10(3-5-12(14)28)22-17-18(23(37-24(17)33)11-4-6-13(29)15(8-11)35-2)25(38-22)39-26-21(32)20(31)19(30)16(9-27)36-26/h3-8,16-33H,9H2,1-2H3/t16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+/m1/s1
Mol Wt
552.5290000000003
Mol Log P
-0.3488
In Ch Ikey
PVLQCQIILHIDGG-BFDPLWEFSA-N
Tcm Name
山莴苣
Tcm Name2
SHAN WO JU
Mol2 Path
/TCM_database/2007_3d_all/12444.mol2
Reference
4689
Num Hdonors
7
Tcm Name En
Indian Lettuce
Drug Likeness
0.236
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2[C@@H]3[C@@H]([C@H](O[C@H]3O)C4=CC(=C(C=C4)O)OC)[C@@H](O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2C3C(C(OC3O)C4=CC(=C(C=C4)O)OC)C(O2)OC5C(C(C(C(O5)CO)O)O)O)O
Herb Alias Names
(2S,3R,4S,5S,6R)-2-[[(1S,3R,3aS,4S,6S,6aS)-3-hydroxy-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
552.180
Molecular Weight
552.5 g/mol
Molecular Formula
C26H32O13
Molecular Formula
C26H32O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.236