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
- 7474
- Core Entity Id
- 11489
- Source Entity Count
- 1
- Preferred Name
- 6alpha-hydroxylup-20(29)-en-3-oxo-27,28-dioicacid
- Name En
- Pubchem Id
- 12040950
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5C(CC4(C3(CC2)C(=O)O)C)O)(C)C)C)C(=O)O
- Molecular Formula
- C30H44O6
- Molecular Weight
- 500.6760
- Inchikey
- BLMDUACVPBWIGN-CNOSFRAYSA-N
- Inchi
- InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-20,22-23,31H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19-,20+,22+,23-,27+,28+,29-,30+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@H](C[C@]4([C@@]3(CC2)C(=O)O)C)O)(C)C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3332
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6alpha-hydroxylup-20(29)-en-3-oxo-27,28-dioicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6alpha-hydroxylup-20(29)-en-3-oxo-27,28-dioicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL508080
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508080
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL508080
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012205
Npass
NPC224060
Tcmid
10342
Pub Chem
12040950
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-20,22-23,31H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19-,20+,22+,23-,27+,28+,29-,30+/m0/s1
Mol Wt
500.6760000000003
Mol Log P
5.333200000000004
In Ch Ikey
BLMDUACVPBWIGN-CNOSFRAYSA-N
Num Hdonors
3
Drug Likeness
0.452
Num Hacceptors
4
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5[C@H](C[C@]4([C@@]3(CC2)C(=O)O)C)O)(C)C)C)C(=O)O
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5C(CC4(C3(CC2)C(=O)O)C)O)(C)C)C)C(=O)O
Herb Alias Names
CHEMBL508080
Molecular Formula
C30H44O6
Num Rotatable Bonds
3