ITCMDBv1
IngredientID 4870

3-o-alpha-l-rhamnopyranosyl-(1→4)-[alpha-l-arabino-pyranosyl-(1→2)-] beta-d-glucuronopyranosyl263oleanolicacid

C27H30O15

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4870
Core Entity Id
8605
Source Entity Count
1
Preferred Name
3-o-alpha-l-rhamnopyranosyl-(1→4)-[alpha-l-arabino-pyranosyl-(1→2)-] beta-d-glucuronopyranosyl263oleanolicacid
Name En
Pubchem Id
53317404
Smiles Canonical
CC1C(C(C(C(O1)OCC2(COC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC)O
Molecular Formula
C27H30O15
Molecular Weight
594.5220
Inchikey
LMDMJKAWOYEAEK-RNXNSVIDSA-N
Inchi
InChI=1S/C27H30O15/c1-10-18(32)22(37-2)20(34)25(40-10)38-8-27(36)9-39-26(24(27)35)42-23-19(33)17-15(31)6-12(28)7-16(17)41-21(23)11-3-4-13(29)14(30)5-11/h3-7,10,18,20,22,24-26,28-32,34-36H,8-9H2,1-2H3/t10-,18-,20+,22+,24-,25+,26-,27+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@]2(CO[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC)O
Cas Id
Ob Score
Mol Logp
-0.3923
Num H Donors
8
Num H Acceptors
15
Num Rotatable Bonds
7
Drug Likeness
0.1630
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-o-alpha-l-rhamnopyranosyl-(1→4)-[alpha-l-arabino-pyranosyl-(1→2)-] beta-d-glucuronopyranosyl263oleanolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-alpha-l-rhamnopyranosyl-(1→4)-[alpha-l-arabino-pyranosyl-(1→2)-] beta-d-glucuronopyranosyl263oleanolicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL1642199
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1642199
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL1642199

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009109
Npass
NPC245452
Tcmid
1867218689
Pub Chem
53317404

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H30O15/c1-10-18(32)22(37-2)20(34)25(40-10)38-8-27(36)9-39-26(24(27)35)42-23-19(33)17-15(31)6-12(28)7-16(17)41-21(23)11-3-4-13(29)14(30)5-11/h3-7,10,18,20,22,24-26,28-32,34-36H,8-9H2,1-2H3/t10-,18-,20+,22+,24-,25+,26-,27+/m0/s1
Mol Wt
594.5220000000005
Mol Log P
-0.3923000000000008
In Ch Ikey
LMDMJKAWOYEAEK-RNXNSVIDSA-N
Num Hdonors
8
Drug Likeness
0.163
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@]2(CO[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2(COC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)OC)O
Herb Alias Names
CHEMBL1642199
Molecular Formula
C27H30O15
Num Rotatable Bonds
7