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
- 20816
- Core Entity Id
- 26319
- Source Entity Count
- 1
- Preferred Name
- Guavacoumaricacid
- Name En
- Pubchem Id
- 101211344
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)O)C)C)C2C1C)C)C(=O)O
- Molecular Formula
- C39H54O7
- Molecular Weight
- 634.8540
- Inchikey
- ADBNLBJPUAZWEK-HWRJJQNZSA-N
- Inchi
- InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.0026
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guavacoumaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guavacoumaricacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guavacoumaricacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
guavacoumaricacid
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Guavacoumaric acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028523
Npass
NPC133149
Tcmid
9072
Pub Chem
101211344
Tcmbank
TCMBANKIN009348
Etcm Ingredient
Guavacoumaric acid
Itcmdb Generated
ITX-INGREDIENT-F2E44516CBB7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1
Mol Wt
634.8540000000002
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)O)C)C)C2C1C)C)C(=O)O
Mol Log P
7.00260000000001
In Ch Ikey
ADBNLBJPUAZWEK-HWRJJQNZSA-N
Num Hdonors
4
Drug Likeness
0.156
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)O)C)C)C2C1C)C)C(=O)O
Molecular Weight
634.390
Molecular Weight
634.8 g/mol
Molecular Formula
C39H54O7
Molecular Formula
C39H54O7
Molecular Formula
C39H54O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.156