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
- 34173
- Core Entity Id
- 41179
- Source Entity Count
- 1
- Preferred Name
- Sudachinoid a
- Name En
- Pubchem Id
- 101718895
- Smiles Canonical
- CC1(C2CC(=O)C3(C(C2(C(O1)(C)OC)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
- Molecular Formula
- C26H34O9
- Molecular Weight
- 490.5490
- Inchikey
- ZVOFIGKRVQYENS-XRAPKWHDSA-N
- Inchi
- InChI=1S/C26H34O9/c1-21(2)14-11-15(27)24(5)13(23(14,4)25(6,31-7)35-21)8-9-22(3)17(12-10-16(28)32-19(12)29)33-20(30)18-26(22,24)34-18/h10,13-14,16-18,28H,8-9,11H2,1-7H3/t13-,14+,16?,17+,18-,22+,23-,24+,25+,26-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)OC)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0403
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sudachinoid a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sudachinoid a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sudachinoid a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045088
Tcmid
20432
Pub Chem
101718895
Tcmbank
TCMBANKIN042901
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H34O9/c1-21(2)14-11-15(27)24(5)13(23(14,4)25(6,31-7)35-21)8-9-22(3)17(12-10-16(28)32-19(12)29)33-20(30)18-26(22,24)34-18/h10,13-14,16-18,28H,8-9,11H2,1-7H3/t13-,14+,16?,17+,18-,22+,23-,24+,25+,26-/m1/s1
Mol Wt
490.5490000000003
Smiles
CC1(C2CC(=O)C3(C(C2(C(O1)(C)OC)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
Mol Log P
2.040299999999999
In Ch Ikey
ZVOFIGKRVQYENS-XRAPKWHDSA-N
Mol2 Path
/TCM_database/2007_3d_all/20448.mol2
Reference
3532
Num Hdonors
1
Drug Likeness
0.458
Num Hacceptors
9
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)OC)(C)C)C
Canonical Smiles
CC1(C2CC(=O)C3(C(C2(C(O1)(C)OC)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
Molecular Weight
490.5 g/mol
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Num Rotatable Bonds
2