Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10420
- Core Entity Id
- 14744
- Source Entity Count
- 1
- Preferred Name
- Alpha-onoceradiene
- Name En
- Pubchem Id
- 21626533
- Smiles Canonical
- CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC3=C(CCC4C3(CCCC4(C)C)C)C
- Molecular Formula
- C30H50
- Molecular Weight
- 410.7300
- Inchikey
- ZZGUCDDZQIFCSE-SRPPIYJJSA-N
- Inchi
- InChI=1S/C30H50/c1-21-11-15-25-27(3,4)17-9-19-29(25,7)23(21)13-14-24-22(2)12-16-26-28(5,6)18-10-20-30(24,26)8/h25-26H,9-20H2,1-8H3/t25-,26-,29+,30+/m0/s1
- Isomeric Smiles
- CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CCC3=C(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.6524
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-onoceradiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-onoceradiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015628
Npass
NPC3098
Tcmid
1610016101
Pub Chem
21626533
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50/c1-21-11-15-25-27(3,4)17-9-19-29(25,7)23(21)13-14-24-22(2)12-16-26-28(5,6)18-10-20-30(24,26)8/h25-26H,9-20H2,1-8H3/t25-,26-,29+,30+/m0/s1
Mol Wt
410.7300000000002
Mol Log P
9.652399999999997
In Ch Ikey
ZZGUCDDZQIFCSE-SRPPIYJJSA-N
Num Hdonors
0
Drug Likeness
0.406
Num Hacceptors
0
Isomeric Smiles
CC1=C([C@]2(CCCC([C@@H]2CC1)(C)C)C)CCC3=C(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C
Canonical Smiles
CC1=C(C2(CCCC(C2CC1)(C)C)C)CCC3=C(CCC4C3(CCCC4(C)C)C)C
Molecular Formula
C30H50
Num Rotatable Bonds
3