Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25037
- Core Entity Id
- 31024
- Source Entity Count
- 1
- Preferred Name
- Lupeolbeta-phenyl propionate
- Name En
- Pubchem Id
- 185302
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC6=CC=CC=C6)C)C
- Molecular Formula
- C39H58O2
- Molecular Weight
- 558.8910
- Inchikey
- BXSJJYBMAUOEPV-HBHILWERSA-N
- Inchi
- InChI=1S/C39H58O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-13,28-32,34H,1,14-25H2,2-8H3/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC6=CC=CC=C6)C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.2085
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lupeolbeta-phenyl propionate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupeolbeta-phenyl propionate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
93915-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
93915-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752751
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752751
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00917200
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00917200
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-en-3-yl 3-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Lup-20(29)-en-3-yl 3-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupeol beta-phenylpropionate
Role
alias
Source
HERB_v2
Preferred
No
Name
Lupeol beta-phenylpropionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupeol dihydrocinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupeol dihydrocinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
93915-44-7AKOS040752751DTXSID00917200Lup-20(29)-en-3-yl 3-phenylpropanoateLupeol beta-phenylpropionateLupeol dihydrocinnamate[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033754
Tcmid
13095
Pub Chem
185302
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H58O2/c1-26(2)28-18-21-36(5)24-25-38(7)29(34(28)36)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-13,28-32,34H,1,14-25H2,2-8H3/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
Mol Wt
558.8910000000004
Mol Log P
10.2085
In Ch Ikey
BXSJJYBMAUOEPV-HBHILWERSA-N
Num Hdonors
0
Drug Likeness
0.265
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC6=CC=CC=C6)C)C
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC6=CC=CC=C6)C)C
Herb Alias Names
Lupeol dihydrocinnamate93915-44-7Lupeol beta-phenylpropionate[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-phenylpropanoateDTXSID00917200AKOS040752751Lup-20(29)-en-3-yl 3-phenylpropanoate
Molecular Formula
C39H58O2
Num Rotatable Bonds
5