IngredientID 24603

Ligurobustosidec

C31H44O12

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24603
Core Entity Id: 30537
Source Entity Count: 1
Preferred Name: Ligurobustosidec
Name En
Pubchem Id: 10675211
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCC=C(C)CCC=C(C)C)O)O)O)O
Molecular Formula: C31H44O12
Molecular Weight: 608.6810
Inchikey: SWJOMZRFHWDJCX-FNGLMVHISA-N
Inchi: InChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-27(38)29(43-31-26(37)25(36)24(35)19(4)40-31)28(22(16-32)41-30)42-23(34)13-10-20-8-11-21(33)12-9-20/h6,8-14,19,22,24-33,35-38H,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]2OC(=O)/C=C/C3=CC=C(C=C3)O)CO)OC/C=C(\C)/CCC=C(C)C)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 C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ligurobustosidec

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ligurobustosidec

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ligurobustosidec

Role

preferred

Source

TCMBank

Preferred

Yes

Name

CHEMBL509030

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL509030

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00385331-01

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00385331-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00385331-01_C31H44O12_(2E)-3,7-Dimethyl-2,6-octadien-1-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00385331-01_C31H44O12_(2E)-3,7-Dimethyl-2,6-octadien-1-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-5-hydroxy-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

Name

[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-5-hydroxy-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

Name

geranyl alpha-L-rhamnopyranosyl(1-3)-(4-O-trans-p-coumaroyl)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

geranyl alpha-L-rhamnopyranosyl(1-3)-(4-O-trans-p-coumaroyl)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

ligurobustoside C

Role

alias

Source

itcmdb_public

Preferred

Name

ligurobustoside C

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ligurobustoside CCHEMBL509030NCGC00385331-01NCGC00385331-01_C31H44O12_(2E)-3,7-Dimethyl-2,6-octadien-1-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-5-hydroxy-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-enoategeranyl alpha-L-rhamnopyranosyl(1-3)-(4-O-trans-p-coumaroyl)-beta-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN033185

Tcmid

12813

Pub Chem

10675211

Tcmbank

TCMBANKIN044138

Etcm Ingredient

Ligurobustoside C

Itcmdb Generated

ITX-INGREDIENT-23D4484FA7F1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C31H44O12/c1-17(2)6-5-7-18(3)14-15-39-30-27(38)29(43-31-26(37)25(36)24(35)19(4)40-31)28(22(16-32)41-30)42-23(34)13-10-20-8-11-21(33)12-9-20/h6,8-14,19,22,24-33,35-38H,5,7,15-16H2,1-4H3/b13-10+,18-14+/t19-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1

Mol Wt

608.6810000000006

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC=C(C=C3)O)CO)OCC=C(C)CCC=C(C)C)O)O)O)O

Mol Log P

1.317299999999999

In Ch Ikey

SWJOMZRFHWDJCX-FNGLMVHISA-N

Mol2 Path

/TCM_database/2007_3d_all/12819.mol2

Reference

4698

Num Hdonors

Drug Likeness

0.114

Num Hacceptors

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)/CCC=C(C)C)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)CCC=C(C)C)O)O)O)O

Herb Alias Names

ligurobustoside C[(2R,3R,4R,5R,6R)-6-[(2E)-3,7-Dimethylocta-2,6-dienoxy]-5-hydroxy-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-enoateCHEMBL509030NCGC00385331-01geranyl alpha-L-rhamnopyranosyl(1-3)-(4-O-trans-p-coumaroyl)-beta-D-glucopyranosideNCGC00385331-01_C31H44O12_(2E)-3,7-Dimethyl-2,6-octadien-1-yl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside

Molecular Weight

608.280

Molecular Weight

608.7 g/mol

Molecular Formula

C31H44O12

Molecular Formula

C31H44O12

Molecular Formula

C31H44O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.006

Quantitative Estimate Of Drug Likeness（Qed）

0.114