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
- 34360
- Core Entity Id
- 41388
- Source Entity Count
- 1
- Preferred Name
- Tabularisin a
- Name En
- Pubchem Id
- 102086237
- Smiles Canonical
- CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)OC(=O)C)(C45C16C78CC7(C(C4OC(O5)(O6)C)OC(=O)C)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
- Molecular Formula
- C41H48O20
- Molecular Weight
- 860.8150
- Inchikey
- GKWHCQAFBYRUIH-NKVSYTJASA-N
- Inchi
- InChI=1S/C41H48O20/c1-16(2)28(46)58-32-39(50)31(56-20(6)45)33(7)14-38(39,49)34(8,23(33)22(29(47)51-10)53-17(3)42)40-26-25(54-18(4)43)36-15-37(36,41(32,40)61-35(9,59-26)60-40)27(55-19(5)44)30(48)57-24(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,49-50H,14-15H2,1-10H3/t22-,23+,24+,25+,26-,27+,31+,32?,33?,34+,35?,36-,37-,38-,39-,40+,41+/m1/s1
- Isomeric Smiles
- CC(C)C(=O)OC1[C@@]2([C@H](C3(C[C@]2([C@]([C@H]3[C@H](C(=O)OC)OC(=O)C)([C@]45[C@@]16[C@@]78C[C@]7([C@H]([C@H]4OC(O5)(O6)C)OC(=O)C)[C@@H](OC(=O)[C@@H]8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8540
- Num H Donors
- 2
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tabularisin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tabularisin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tabularisin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045329
Npass
NPC118953
Tcmid
32408
Pub Chem
102086237
Tcmbank
TCMBANKIN031173
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H48O20/c1-16(2)28(46)58-32-39(50)31(56-20(6)45)33(7)14-38(39,49)34(8,23(33)22(29(47)51-10)53-17(3)42)40-26-25(54-18(4)43)36-15-37(36,41(32,40)61-35(9,59-26)60-40)27(55-19(5)44)30(48)57-24(36)21-11-12-52-13-21/h11-13,16,22-27,31-32,49-50H,14-15H2,1-10H3/t22-,23+,24+,25+,26-,27+,31+,32?,33?,34+,35?,36-,37-,38-,39-,40+,41+/m1/s1
Mol Wt
860.8150000000004
Smiles
CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)OC(=O)C)(C45C16C78CC7(C(C4OC(O5)(O6)C)OC(=O)C)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
Mol Log P
0.8540000000000045
In Ch Ikey
GKWHCQAFBYRUIH-NKVSYTJASA-N
Num Hdonors
2
Drug Likeness
0.257
Num Hacceptors
20
Isomeric Smiles
CC(C)C(=O)OC1[C@@]2([C@H](C3(C[C@]2([C@]([C@H]3[C@H](C(=O)OC)OC(=O)C)([C@]45[C@@]16[C@@]78C[C@]7([C@H]([C@H]4OC(O5)(O6)C)OC(=O)C)[C@@H](OC(=O)[C@@H]8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
Canonical Smiles
CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)OC(=O)C)(C45C16C78CC7(C(C4OC(O5)(O6)C)OC(=O)C)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
Molecular Weight
860.8 g/mol
Molecular Formula
C41H48O20
Molecular Formula
C41H48O20
Num Rotatable Bonds
9