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
- 25038
- Core Entity Id
- 31025
- Source Entity Count
- 1
- Preferred Name
- Lupeol cinnamate
- Name En
- Pubchem Id
- 5471662
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=CC=C6)C)C
- Molecular Formula
- C39H56O2
- Molecular Weight
- 556.8750
- Inchikey
- HHCSYPMWJQHCMZ-HWCKACSDSA-N
- Inchi
- InChI=1S/C39H56O2/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/h9-14,17,28-32,34H,1,15-16,18-25H2,2-8H3/b17-14+/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)/C=C/C6=CC=CC=C6)C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.2891
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lupeol cinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupeol cinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lupeol cinnamate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
66609-69-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
66609-69-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752752
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040752752
Role
alias
Source
HERB_v2
Preferred
No
Name
Lup-20(29)-en-3-ol, (2E)-3-phenyl-2-propenoate, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-en-3-ol, (2E)-3-phenyl-2-propenoate, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lupeol trans-cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lupeol trans-cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-712806
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC712806
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6444488
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6444488
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] (E)-3-phenylprop-2-enoate
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] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
lupenyl cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
lupenyl cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
66609-69-6AKOS040752752Lup-20(29)-en-3-ol, (2E)-3-phenyl-2-propenoate, (3beta)-Lupeol trans-cinnamateNSC-712806NSC712806SCHEMBL6444488[(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] (E)-3-phenylprop-2-enoatelupenyl cinnamate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033755
Tcmid
13094
Pub Chem
5471662
Tcmbank
TCMBANKIN046418
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H56O2/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/h9-14,17,28-32,34H,1,15-16,18-25H2,2-8H3/b17-14+/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
Mol Wt
556.8750000000003
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=CC=C6)C)C
Mol Log P
10.2891
In Ch Ikey
HHCSYPMWJQHCMZ-HWCKACSDSA-N
Mol2 Path
/TCM_database/2007_3d_all/13101.mol2
Reference
4143
Num Hdonors
0
Drug Likeness
0.209
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)/C=C/C6=CC=CC=C6)C)C
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC=CC=C6)C)C
Herb Alias Names
Lupeol trans-cinnamate66609-69-6[(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] (E)-3-phenylprop-2-enoateLup-20(29)-en-3-ol, (2E)-3-phenyl-2-propenoate, (3beta)-lupenyl cinnamateNSC712806SCHEMBL6444488AKOS040752752NSC-712806
Molecular Weight
556.9 g/mol
Molecular Formula
C39H56O2
Molecular Formula
C39H56O2
Num Rotatable Bonds
4