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
- 8545
- Core Entity Id
- 12667
- Source Entity Count
- 1
- Preferred Name
- (?)-7-o-methyleucomol 5-o-beta-neohesperidoside
- Name En
- Pubchem Id
- 11114892
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)C(CO4)(CC5=CC=C(C=C5)OC)O)OC)CO)O)O)O)O)O
- Molecular Formula
- C30H38O15
- Molecular Weight
- 638.6190
- Inchikey
- CKEGVHWMGXJGHK-LJABZUSFSA-N
- Inchi
- InChI=1S/C30H38O15/c1-13-21(32)23(34)25(36)28(42-13)45-26-24(35)22(33)19(11-31)44-29(26)43-18-9-16(40-3)8-17-20(18)27(37)30(38,12-41-17)10-14-4-6-15(39-2)7-5-14/h4-9,13,19,21-26,28-29,31-36,38H,10-12H2,1-3H3/t13-,19+,21-,22+,23+,24-,25+,26+,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]([C@H](O[C@H]2OC3=CC(=CC4=C3C(=O)[C@@](CO4)(CC5=CC=C(C=C5)OC)O)OC)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7168
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-7-o-methyleucomol 5-o-beta-neohesperidoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-7-o-methyleucomol 5-o-beta-neohesperidoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL503884
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503884
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL503884
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013405
Tcmid
14431
Pub Chem
11114892
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O15/c1-13-21(32)23(34)25(36)28(42-13)45-26-24(35)22(33)19(11-31)44-29(26)43-18-9-16(40-3)8-17-20(18)27(37)30(38,12-41-17)10-14-4-6-15(39-2)7-5-14/h4-9,13,19,21-26,28-29,31-36,38H,10-12H2,1-3H3/t13-,19+,21-,22+,23+,24-,25+,26+,28-,29+,30-/m0/s1
Mol Wt
638.6190000000007
Mol Log P
-1.716799999999998
In Ch Ikey
CKEGVHWMGXJGHK-LJABZUSFSA-N
Num Hdonors
7
Drug Likeness
0.162
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=CC4=C3C(=O)[C@@](CO4)(CC5=CC=C(C=C5)OC)O)OC)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=CC4=C3C(=O)C(CO4)(CC5=CC=C(C=C5)OC)O)OC)CO)O)O)O)O)O
Herb Alias Names
CHEMBL503884
Molecular Formula
C30H38O15
Num Rotatable Bonds
9