Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24104
- Core Entity Id
- 29976
- Source Entity Count
- 1
- Preferred Name
- Lactucain c
- Name En
- Pubchem Id
- 6918760
- Smiles Canonical
- CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)OC5CC(=C6C(C7C5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C
- Molecular Formula
- C46H44O13
- Molecular Weight
- 804.8450
- Inchikey
- OTYHDULWLBXHKM-DCGOLSQASA-N
- Inchi
- InChI=1S/C46H44O13/c1-21-13-33(39-23(3)45(53)58-43(39)41-27(17-31(49)37(21)41)19-55-35(51)15-25-5-9-29(47)10-6-25)57-34-14-22(2)38-32(50)18-28(42(38)44-40(34)24(4)46(54)59-44)20-56-36(52)16-26-7-11-30(48)12-8-26/h5-12,17-18,24,33-34,39-44,47-48H,3,13-16,19-20H2,1-2,4H3/t24-,33-,34-,39+,40+,41-,42-,43-,44-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)O[C@H]5CC(=C6[C@@H]([C@@H]7[C@@H]5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6897
- Num H Donors
- 2
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactucain C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lactucain C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lactucain c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lactucain c
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
((3S,3aR,4S,9aS,9bR)-4-(((3aR,4S,9aS,9bR)-9-((2-(4-hydroxyphenyl)acetyl)oxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl)oxy)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno(8,7-b)furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
541547-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
541547-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449191
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449191
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山莴苣SHAN WO JUIndian Lettuce((3S,3aR,4S,9aS,9bR)-4-(((3aR,4S,9aS,9bR)-9-((2-(4-hydroxyphenyl)acetyl)oxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl)oxy)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno(8,7-b)furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate541547-01-7CHEMBL449191[(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032541
Npass
NPC89317
Tcmid
12438
Pub Chem
6918760
Tcmbank
TCMBANKIN044876
Etcm Ingredient
Lactucain C
Itcmdb Generated
ITX-INGREDIENT-F7CFA7E557E4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H44O13/c1-21-13-33(39-23(3)45(53)58-43(39)41-27(17-31(49)37(21)41)19-55-35(51)15-25-5-9-29(47)10-6-25)57-34-14-22(2)38-32(50)18-28(42(38)44-40(34)24(4)46(54)59-44)20-56-36(52)16-26-7-11-30(48)12-8-26/h5-12,17-18,24,33-34,39-44,47-48H,3,13-16,19-20H2,1-2,4H3/t24-,33-,34-,39+,40+,41-,42-,43-,44-/m0/s1
Mol Wt
804.845
Mol Log P
4.689700000000005
In Ch Ikey
OTYHDULWLBXHKM-DCGOLSQASA-N
Tcm Name
山莴苣
Tcm Name2
SHAN WO JU
Mol2 Path
/TCM_database/2007_3d_all/12443.mol2
Reference
4689
Num Hdonors
2
Tcm Name En
Indian Lettuce
Drug Likeness
0.191
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)O[C@H]5CC(=C6[C@@H]([C@@H]7[C@@H]5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C
Canonical Smiles
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)OC5CC(=C6C(C7C5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C
Herb Alias Names
[(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate((3S,3aR,4S,9aS,9bR)-4-(((3aR,4S,9aS,9bR)-9-((2-(4-hydroxyphenyl)acetyl)oxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl)oxy)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno(8,7-b)furan-9-yl)methyl 2-(4-hydroxyphenyl)acetateCHEMBL449191541547-01-7
Molecular Weight
804.280
Molecular Weight
804.8 g/mol
Molecular Formula
C46H44O13
Molecular Formula
C46H44O13
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.188