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
- 24606
- Core Entity Id
- 30540
- Source Entity Count
- 1
- Preferred Name
- Ligurobustosidem
- Name En
- Pubchem Id
- 10371226
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O
- Molecular Formula
- C26H40O15
- Molecular Weight
- 592.5910
- Inchikey
- PZNQCWWNVMGWAG-MWLFWLFYSA-N
- Inchi
- InChI=1S/C26H40O15/c1-10-15(29)17(31)19(33)25(37-10)40-22-11(2)38-26(20(34)18(22)32)41-23-16(30)14(9-27)39-24(21(23)35)36-8-7-12-3-5-13(28)6-4-12/h3-6,10-11,14-35H,7-9H2,1-2H3/t10-,11-,14+,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.5452
- Num H Donors
- 9
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ligurobustoside M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ligurobustosidem
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligurobustosidem
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ligurobustosidem
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R,6S)-6-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-4-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
583058-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
583058-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448458
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448458
Role
alias
Source
itcmdb_public
Preferred
No
Name
LIGUROBUSTOSIDE M
Role
alias
Source
HERB_v2
Preferred
No
Name
LIGUROBUSTOSIDE M
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ligurobustoside M(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R,6S)-6-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-4-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol583058-06-4CHEMBL448458
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033188
Npass
NPC55608
Tcmid
12816
Pub Chem
10371226
Tcmbank
TCMBANKIN044734
Etcm Ingredient
Ligurobustoside M
Itcmdb Generated
ITX-INGREDIENT-8C2E8BF4012F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H40O15/c1-10-15(29)17(31)19(33)25(37-10)40-22-11(2)38-26(20(34)18(22)32)41-23-16(30)14(9-27)39-24(21(23)35)36-8-7-12-3-5-13(28)6-4-12/h3-6,10-11,14-35H,7-9H2,1-2H3/t10-,11-,14+,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m0/s1
Mol Wt
592.5910000000005
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O
Mol Log P
-3.545199999999993
In Ch Ikey
PZNQCWWNVMGWAG-MWLFWLFYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12822.mol2
Reference
4698
Num Hdonors
9
Drug Likeness
0.135
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OCCC4=CC=C(C=C4)O)CO)O)C)O)O)O
Herb Alias Names
LIGUROBUSTOSIDE M(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-((2S,3R,4S,5R,6S)-6-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-4-yl)oxy-4,5-dihydroxy-2-methyloxan-3-yl)oxy-6-methyloxane-3,4,5-triolCHEMBL448458583058-06-4
Molecular Weight
592.240
Molecular Weight
592.6 g/mol
Molecular Formula
C26H40O15
Molecular Formula
C26H40O15
Molecular Formula
C26H40O15
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.135