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
- 36236
- Core Entity Id
- 43469
- Source Entity Count
- 1
- Preferred Name
- Uvaribonianin
- Name En
- Pubchem Id
- 102153613
- Smiles Canonical
- CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCCCCCCC2=CC(OC2=O)C)O)OC(=O)C)O
- Molecular Formula
- C37H66O7
- Molecular Weight
- 622.9280
- Inchikey
- SKYCRDVMWQRBAY-CMDWUROESA-N
- Inchi
- InChI=1S/C37H66O7/c1-4-5-6-7-8-9-10-15-18-21-24-33(40)34-25-26-35(44-34)36(43-30(3)38)28-32(39)23-20-17-14-12-11-13-16-19-22-31-27-29(2)42-37(31)41/h27,29,32-36,39-40H,4-26,28H2,1-3H3/t29?,32?,33-,34+,35+,36+/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCCCCCCCC2=CC(OC2=O)C)O)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 8.6613
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.0700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uvaribonianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uvaribonianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uvaribonianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
uvaribonianin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047659
Tcmid
22275
Pub Chem
102153613
Tcmbank
TCMBANKIN049190
Etcm Ingredient
Uvaribonianin
Itcmdb Generated
ITX-INGREDIENT-1B13321B06BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H66O7/c1-4-5-6-7-8-9-10-15-18-21-24-33(40)34-25-26-35(44-34)36(43-30(3)38)28-32(39)23-20-17-14-12-11-13-16-19-22-31-27-29(2)42-37(31)41/h27,29,32-36,39-40H,4-26,28H2,1-3H3/t29?,32?,33-,34+,35+,36+/m0/s1
Mol Wt
622.9280000000006
Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCCCCCCC2=CC(OC2=O)C)O)OC(=O)C)O
Mol Log P
8.661300000000004
In Ch Ikey
SKYCRDVMWQRBAY-CMDWUROESA-N
Mol2 Path
/TCM_database/2007_3d_all/22291.mol2
Reference
355
Num Hdonors
2
Drug Likeness
0.07
Num Hacceptors
7
Isomeric Smiles
CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC(CCCCCCCCCCC2=CC(OC2=O)C)O)OC(=O)C)O
Canonical Smiles
CCCCCCCCCCCCC(C1CCC(O1)C(CC(CCCCCCCCCCC2=CC(OC2=O)C)O)OC(=O)C)O
Molecular Weight
622.480
Molecular Weight
622.9 g/mol
Molecular Formula
C37H66O7
Molecular Formula
C37H66O7
Molecular Formula
C37H66O7
Num Rotatable Bonds
27
Fda Maximum Daily Dose (Fdamdd)
0.505
Quantitative Estimate Of Drug Likeness（Qed）
0.066