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
- 34358
- Core Entity Id
- 41386
- Source Entity Count
- 1
- Preferred Name
- Tabulalide e
- Name En
- Pubchem Id
- 101355661
- Smiles Canonical
- CC(=O)OCC12C(C3(CC1(C(C3OC(=O)C)(C(C4(C2(C(C(C5(C4CC(=O)OC5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC
- Molecular Formula
- C35H44O18
- Molecular Weight
- 752.7190
- Inchikey
- QUIUAWAJVAZIOJ-VBFXMVOKSA-N
- Inchi
- InChI=1S/C35H44O18/c1-15(36)49-14-31-20(10-22(40)47-7)29(5)13-32(31,43)34(45,27(29)51-17(3)38)28(52-18(4)39)33(44)21-11-23(41)53-25(19-8-9-48-12-19)30(21,6)24(42)26(35(31,33)46)50-16(2)37/h8-9,12,20-21,24-28,42-46H,10-11,13-14H2,1-7H3/t20-,21?,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]12[C@H]([C@]3(C[C@@]1([C@@]([C@@H]3OC(=O)C)([C@H]([C@]4([C@]2([C@@H]([C@H]([C@@]5(C4CC(=O)O[C@@H]5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.8499
- Num H Donors
- 5
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tabulalide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tabulalide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tabulalide e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045327
Npass
NPC101108
Tcmid
20569
Pub Chem
101355661
Tcmbank
TCMBANKIN040614
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H44O18/c1-15(36)49-14-31-20(10-22(40)47-7)29(5)13-32(31,43)34(45,27(29)51-17(3)38)28(52-18(4)39)33(44)21-11-23(41)53-25(19-8-9-48-12-19)30(21,6)24(42)26(35(31,33)46)50-16(2)37/h8-9,12,20-21,24-28,42-46H,10-11,13-14H2,1-7H3/t20-,21?,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35+/m0/s1
Mol Wt
752.7190000000004
Smiles
CC(=O)OCC12C(C3(CC1(C(C3OC(=O)C)(C(C4(C2(C(C(C5(C4CC(=O)OC5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC
Mol Log P
-0.8498999999999952
In Ch Ikey
QUIUAWAJVAZIOJ-VBFXMVOKSA-N
Mol2 Path
/TCM_database/2007_3d_all/20585.mol2
Reference
3868
Num Hdonors
5
Drug Likeness
0.16
Num Hacceptors
18
Isomeric Smiles
CC(=O)OC[C@@]12[C@H]([C@]3(C[C@@]1([C@@]([C@@H]3OC(=O)C)([C@H]([C@]4([C@]2([C@@H]([C@H]([C@@]5(C4CC(=O)O[C@@H]5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC
Canonical Smiles
CC(=O)OCC12C(C3(CC1(C(C3OC(=O)C)(C(C4(C2(C(C(C5(C4CC(=O)OC5C6=COC=C6)C)O)OC(=O)C)O)O)OC(=O)C)O)O)C)CC(=O)OC
Molecular Weight
752.7 g/mol
Molecular Formula
C35H44O18
Molecular Formula
C35H44O18
Num Rotatable Bonds
8