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
- 24605
- Core Entity Id
- 30539
- Source Entity Count
- 1
- Preferred Name
- Ligurobustoside i
- Name En
- Pubchem Id
- 10394166
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCC=C(C)CC=CC(C)(C)O)O)O)O)O
- Molecular Formula
- C31H44O13
- Molecular Weight
- 624.6800
- Inchikey
- IKDNBBFTJMGDQU-NNPCUNOLSA-N
- Inchi
- InChI=1S/C31H44O13/c1-17(6-5-14-31(3,4)39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9+,14-5-,17-13+/t18-,21+,23-,24+,25+,26+,27+,28+,29+,30-/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]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/C/C=C\C(C)(C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2881
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ligurobustoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ligurobustoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligurobustoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ligurobustoside i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3R,4R,5R,6R)-5-hydroxy-6-((2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy)-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
185382-42-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
185382-42-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449171
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449171
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R,3R,4R,5R,6R)-5-hydroxy-6-((2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy)-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate185382-42-7CHEMBL449171[(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033187
Npass
NPC106677
Tcmid
12815
Pub Chem
10394166
Tcmbank
TCMBANKIN039303
Etcm Ingredient
Ligurobustoside I
Itcmdb Generated
ITX-INGREDIENT-33382213F810
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H44O13/c1-17(6-5-14-31(3,4)39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9+,14-5-,17-13+/t18-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1
Mol Wt
624.6800000000006
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCC=C(C)CC=CC(C)(C)O)O)O)O)O
Mol Log P
0.2881000000000003
In Ch Ikey
IKDNBBFTJMGDQU-NNPCUNOLSA-N
Mol2 Path
/TCM_database/2007_3d_all/12821.mol2
Reference
4698
Num Hdonors
7
Drug Likeness
0.095
Num Hacceptors
13
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]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/C/C=C\C(C)(C)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCC=C(C)CC=CC(C)(C)O)O)O)O)O
Herb Alias Names
((2R,3R,4R,5R,6R)-5-hydroxy-6-((2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy)-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-5-hydroxy-6-[(2E,5Z)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEMBL449171185382-42-7
Molecular Weight
624.280
Molecular Weight
624.7 g/mol
Molecular Formula
C31H44O13
Molecular Formula
C31H44O13
Molecular Formula
C31H44O13
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.095