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
- 24341
- Core Entity Id
- 30244
- Source Entity Count
- 1
- Preferred Name
- Lemmaphylla-7,21-dien-3beta-ol
- Name En
- Pubchem Id
- 10550385
- Smiles Canonical
- CC(=CCCC1(CCC2(C3=CCC4C(C(CCC4(C3CCC2(C1)C)C)O)(C)C)C)C)C
- Molecular Formula
- C30H50O
- Molecular Weight
- 426.7290
- Inchikey
- LEGDEEHTHQAKNP-QRZRKQLPSA-N
- Inchi
- InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-30(8)23-11-12-24-26(3,4)25(31)14-17-29(24,7)22(23)13-16-28(30,6)20-27/h10-11,22,24-25,31H,9,12-20H2,1-8H3/t22-,24-,25-,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- CC(=CCC[C@@]1(CC[C@@]2(C3=CC[C@@H]4[C@@]([C@H]3CC[C@]2(C1)C)(CC[C@@H](C4(C)C)O)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.4791
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lemmaphylla-7,21-dien-3beta-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lemmaphylla-7,21-dien-3beta-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL464990
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464990
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL464990
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032863
Npass
NPC100334
Tcmid
12614
Pub Chem
10550385
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-30(8)23-11-12-24-26(3,4)25(31)14-17-29(24,7)22(23)13-16-28(30,6)20-27/h10-11,22,24-25,31H,9,12-20H2,1-8H3/t22-,24-,25-,27+,28-,29+,30+/m0/s1
Mol Wt
426.7290000000003
Mol Log P
8.479100000000006
In Ch Ikey
LEGDEEHTHQAKNP-QRZRKQLPSA-N
Num Hdonors
1
Drug Likeness
0.449
Num Hacceptors
1
Isomeric Smiles
CC(=CCC[C@@]1(CC[C@@]2(C3=CC[C@@H]4[C@@]([C@H]3CC[C@]2(C1)C)(CC[C@@H](C4(C)C)O)C)C)C)C
Canonical Smiles
CC(=CCCC1(CCC2(C3=CCC4C(C(CCC4(C3CCC2(C1)C)C)O)(C)C)C)C)C
Herb Alias Names
CHEMBL464990
Molecular Formula
C30H50O
Num Rotatable Bonds
3