Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24604
- Core Entity Id
- 30538
- Source Entity Count
- 1
- Preferred Name
- Ligurobustosidee
- Name En
- Pubchem Id
- 10348735
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC=C(C)CCC=C(C)C)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O
- Molecular Formula
- C31H44O12
- Molecular Weight
- 608.6810
- Inchikey
- KCYQWZYCPAUUAA-SGHJIFKXSA-N
- Inchi
- InChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-28(38)29(43-31-27(37)26(36)24(34)19(4)41-31)25(35)22(42-30)16-40-23(33)13-10-20-8-11-21(32)12-9-20/h6,8-14,19,22,24-32,34-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C(\C)/CCC=C(C)C)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3173
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ligurobustoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ligurobustosidee
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ligurobustosidee
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ligurobustosidee
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3R,4S,5R,6R)-6-((2E)-3,7-dimethylocta-2,6-dienoxy)-3,5-dihydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
189276-30-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
189276-30-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510209
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510209
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ligurobustoside E
Role
alias
Source
HERB_v2
Preferred
No
Name
ligurobustoside E
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ligurobustoside E((2R,3R,4S,5R,6R)-6-((2E)-3,7-dimethylocta-2,6-dienoxy)-3,5-dihydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate189276-30-0CHEMBL510209[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033186
Npass
NPC96191
Tcmid
12814
Pub Chem
10348735
Tcmbank
TCMBANKIN042043
Etcm Ingredient
Ligurobustoside E
Itcmdb Generated
ITX-INGREDIENT-C836AB5CED5C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-28(38)29(43-31-27(37)26(36)24(34)19(4)41-31)25(35)22(42-30)16-40-23(33)13-10-20-8-11-21(32)12-9-20/h6,8-14,19,22,24-32,34-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29-,30+,31-/m0/s1
Mol Wt
608.6810000000007
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC=C(C)CCC=C(C)C)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O
Mol Log P
1.3173
In Ch Ikey
KCYQWZYCPAUUAA-SGHJIFKXSA-N
Mol2 Path
/TCM_database/2007_3d_all/12820.mol2
Reference
4698
Num Hdonors
6
Drug Likeness
0.114
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C(\C)/CCC=C(C)C)COC(=O)/C=C/C3=CC=C(C=C3)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC=C(C)CCC=C(C)C)COC(=O)C=CC3=CC=C(C=C3)O)O)O)O)O
Herb Alias Names
ligurobustoside E((2R,3R,4S,5R,6R)-6-((2E)-3,7-dimethylocta-2,6-dienoxy)-3,5-dihydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2R,3R,4S,5R,6R)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEMBL510209189276-30-0
Molecular Weight
608.280
Molecular Weight
608.7 g/mol
Molecular Formula
C31H44O12
Molecular Formula
C31H44O12
Molecular Formula
C31H44O12
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.114