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
- 5041
- Core Entity Id
- 8795
- Source Entity Count
- 1
- Preferred Name
- 3-o-(e)-coumaroyl-beta-amyrin
- Name En
- Pubchem Id
- 10650760
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C)C
- Molecular Formula
- C39H56O3
- Molecular Weight
- 572.8740
- Inchikey
- FFDJUOCBIYIQHJ-JWULUACBSA-N
- Inchi
- InChI=1S/C39H56O3/c1-34(2)21-22-36(5)23-24-38(7)28(29(36)25-34)14-15-31-37(6)19-18-32(35(3,4)30(37)17-20-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-14,16,29-32,40H,15,17-25H2,1-8H3/b16-11+/t29-,30-,31+,32-,36+,37-,38+,39+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)[C@@H]1CC(CC2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.1388
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-o-(e)-coumaroyl-beta-amyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-(e)-coumaroyl-beta-amyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009318
Npass
NPC186187
Tcmid
4149
Pub Chem
10650760
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H56O3/c1-34(2)21-22-36(5)23-24-38(7)28(29(36)25-34)14-15-31-37(6)19-18-32(35(3,4)30(37)17-20-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-14,16,29-32,40H,15,17-25H2,1-8H3/b16-11+/t29-,30-,31+,32-,36+,37-,38+,39+/m0/s1
Mol Wt
572.874
Mol Log P
10.1388
In Ch Ikey
FFDJUOCBIYIQHJ-JWULUACBSA-N
Num Hdonors
1
Drug Likeness
0.223
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C)[C@@H]1CC(CC2)(C)C)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C)C
Molecular Formula
C39H56O3
Num Rotatable Bonds
3