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
- 38684
- Core Entity Id
- 66992
- Source Entity Count
- 1
- Preferred Name
- 15alpha-hydroxymollic acid
- Name En
- Pubchem Id
- 11005454
- Smiles Canonical
- CC(CCC=C(C)C)C1CC(C2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- YNRJWLCUSNZCQL-CQRFSKKRSA-N
- Inchi
- InChI=1S/C30H48O5/c1-17(2)8-7-9-18(3)19-14-23(32)28(6)21-11-10-20-27(5,25(34)35)22(31)15-24(33)30(20)16-29(21,30)13-12-26(19,28)4/h8,18-24,31-33H,7,9-16H2,1-6H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28-,29+,30-/m1/s1
- Isomeric Smiles
- C[C@H](CCC=C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1752
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15alpha-hydroxymollic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15alpha-hydroxymollic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL468878
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL468878
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL468878
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001615
Npass
NPC271980
Tcmid
39031
Pub Chem
11005454
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O5/c1-17(2)8-7-9-18(3)19-14-23(32)28(6)21-11-10-20-27(5,25(34)35)22(31)15-24(33)30(20)16-29(21,30)13-12-26(19,28)4/h8,18-24,31-33H,7,9-16H2,1-6H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28-,29+,30-/m1/s1
Mol Wt
488.7090000000002
Mol Log P
5.175200000000007
In Ch Ikey
YNRJWLCUSNZCQL-CQRFSKKRSA-N
Num Hdonors
4
Drug Likeness
0.4
Num Hacceptors
4
Isomeric Smiles
C[C@H](CCC=C(C)C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C)O
Canonical Smiles
CC(CCC=C(C)C)C1CC(C2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O
Herb Alias Names
CHEMBL468878
Molecular Formula
C30H48O5
Num Rotatable Bonds
5