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
- 4130
- Core Entity Id
- 7777
- Source Entity Count
- 1
- Preferred Name
- 3beta-hydroxylupane-13beta,28-lactone
- Name En
- Pubchem Id
- 21672695
- Smiles Canonical
- CC(=C)C1CCC2(C1C3(CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O)C(=O)O
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- YWXUVZHHIMGRSU-SJPLPTJESA-N
- Inchi
- InChI=1S/C30H48O4/c1-18(2)19-8-14-29(24(32)33)17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,34)23(19)29/h19-23,31,34H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21+,22-,23-,26-,27+,28-,29-,30-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2044
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-hydroxylupane-13beta,28-lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-hydroxylupane-13beta,28-lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL1435142
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1435142
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL1435142
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008247
Tcmid
10338
Pub Chem
21672695
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-18(2)19-8-14-29(24(32)33)17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,34)23(19)29/h19-23,31,34H,1,8-17H2,2-7H3,(H,32,33)/t19-,20-,21+,22-,23-,26-,27+,28-,29-,30-/m0/s1
Mol Wt
472.7100000000003
Mol Log P
6.204400000000008
In Ch Ikey
YWXUVZHHIMGRSU-SJPLPTJESA-N
Num Hdonors
3
Drug Likeness
0.418
Num Hacceptors
3
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)C(=O)O
Canonical Smiles
CC(=C)C1CCC2(C1C3(CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)O)C(=O)O
Herb Alias Names
SCHEMBL1435142
Molecular Formula
C30H48O4
Num Rotatable Bonds
2