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
- 5143
- Core Entity Id
- 8905
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-olean-9(11),12-diene
- Name En
- Pubchem Id
- 101621390
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
- Molecular Formula
- C30H46O
- Molecular Weight
- 422.6970
- Inchikey
- FNDRZTFLVFHJIM-GOZFQNNUSA-N
- Inchi
- InChI=1S/C30H46O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22H,11-19H2,1-8H3/t21-,22+,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.2972
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-oxo-olean-9(11),12-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxo-olean-9(11),12-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxo-olean-9(11),12-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009432
Tcmid
16390
Pub Chem
101621390
Tcmbank
TCMBANKIN044327
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9-10,21-22H,11-19H2,1-8H3/t21-,22+,27-,28+,29-,30-/m1/s1
Mol Wt
422.6970000000002
Smiles
CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
Mol Log P
8.297200000000007
In Ch Ikey
FNDRZTFLVFHJIM-GOZFQNNUSA-N
Mol2 Path
/TCM_database/2007_3d_all/16401.mol2
Reference
4883
Num Hdonors
0
Drug Likeness
0.383
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@H]1CC(CC2)(C)C)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C)C
Molecular Formula
C30H46O
Molecular Formula
C30H46O
Num Rotatable Bonds
0