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
- 34356
- Core Entity Id
- 41383
- Source Entity Count
- 1
- Preferred Name
- Tabulalide c
- Name En
- Pubchem Id
- 101355659
- Smiles Canonical
- CC(=O)OCC12C(C3(CC14C(C3O)(C(C56C2(C(C(C7(C5CC(=O)OC7C8=COC=C8)C)OC(=O)C)O)OC(O4)(O6)C)O)O)C)CC(=O)OC
- Molecular Formula
- C33H40O16
- Molecular Weight
- 692.6670
- Inchikey
- LHVAUJXSTGBWKE-ORECUPQMSA-N
- Inchi
- InChI=1S/C33H40O16/c1-14(34)44-13-29-17(9-19(36)42-6)26(3)12-30(29)31(41,24(26)39)25(40)32-18-10-20(37)46-22(16-7-8-43-11-16)27(18,4)23(45-15(2)35)21(38)33(29,32)49-28(5,47-30)48-32/h7-8,11,17-18,21-25,38-41H,9-10,12-13H2,1-6H3/t17-,18+,21+,22+,23-,24-,25+,26?,27+,28-,29-,30+,31-,32+,33+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@]12[C@H](C3(C[C@]14[C@]([C@H]3O)([C@H]([C@@]56[C@]2([C@@H]([C@@H]([C@@]7([C@H]5CC(=O)O[C@@H]7C8=COC=C8)C)OC(=O)C)O)O[C@@](O4)(O6)C)O)O)C)CC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.2177
- Num H Donors
- 4
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tabulalide c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tabulalide c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tabulalide c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045325
Npass
NPC246066
Tcmid
20567
Pub Chem
101355659
Tcmbank
TCMBANKIN050240
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O16/c1-14(34)44-13-29-17(9-19(36)42-6)26(3)12-30(29)31(41,24(26)39)25(40)32-18-10-20(37)46-22(16-7-8-43-11-16)27(18,4)23(45-15(2)35)21(38)33(29,32)49-28(5,47-30)48-32/h7-8,11,17-18,21-25,38-41H,9-10,12-13H2,1-6H3/t17-,18+,21+,22+,23-,24-,25+,26?,27+,28-,29-,30+,31-,32+,33+/m0/s1
Mol Wt
692.6670000000004
Smiles
CC(=O)OCC12C(C3(CC14C(C3O)(C(C56C2(C(C(C7(C5CC(=O)OC7C8=COC=C8)C)OC(=O)C)O)OC(O4)(O6)C)O)O)C)CC(=O)OC
Mol Log P
-0.217699999999998
In Ch Ikey
LHVAUJXSTGBWKE-ORECUPQMSA-N
Mol2 Path
/TCM_database/2007_3d_all/20583.mol2
Reference
3868
Num Hdonors
4
Drug Likeness
0.223
Num Hacceptors
16
Isomeric Smiles
CC(=O)OC[C@]12[C@H](C3(C[C@]14[C@]([C@H]3O)([C@H]([C@@]56[C@]2([C@@H]([C@@H]([C@@]7([C@H]5CC(=O)O[C@@H]7C8=COC=C8)C)OC(=O)C)O)O[C@@](O4)(O6)C)O)O)C)CC(=O)OC
Canonical Smiles
CC(=O)OCC12C(C3(CC14C(C3O)(C(C56C2(C(C(C7(C5CC(=O)OC7C8=COC=C8)C)OC(=O)C)O)OC(O4)(O6)C)O)O)C)CC(=O)OC
Molecular Weight
692.7 g/mol
Molecular Formula
C33H40O16
Molecular Formula
C33H40O16
Num Rotatable Bonds
6