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
- 34361
- Core Entity Id
- 41389
- Source Entity Count
- 1
- Preferred Name
- Tabularisin b
- Name En
- Pubchem Id
- 102086238
- Smiles Canonical
- CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)OC(=O)C)(C45C16C78CC7(C(C4OC(O5)(O6)C)O)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
- Molecular Formula
- C39H46O19
- Molecular Weight
- 818.7780
- Inchikey
- QTCZMZUMCQYMIT-GBBIBMRKSA-N
- Inchi
- InChI=1S/C39H46O19/c1-15(2)26(44)55-30-37(48)29(53-18(5)42)31(6)13-36(37,47)32(7,21(31)20(27(45)49-9)51-16(3)40)38-24-22(43)34-14-35(34,39(30,38)58-33(8,56-24)57-38)25(52-17(4)41)28(46)54-23(34)19-10-11-50-12-19/h10-12,15,20-25,29-30,43,47-48H,13-14H2,1-9H3/t20-,21+,22+,23+,24-,25+,29+,30?,31?,32+,33?,34+,35-,36-,37-,38+,39+/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)O)[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
- 0.2832
- Num H Donors
- 3
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tabularisin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tabularisin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tabularisin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045330
Npass
NPC243488
Tcmid
37425
Pub Chem
102086238
Tcmbank
TCMBANKIN026010
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H46O19/c1-15(2)26(44)55-30-37(48)29(53-18(5)42)31(6)13-36(37,47)32(7,21(31)20(27(45)49-9)51-16(3)40)38-24-22(43)34-14-35(34,39(30,38)58-33(8,56-24)57-38)25(52-17(4)41)28(46)54-23(34)19-10-11-50-12-19/h10-12,15,20-25,29-30,43,47-48H,13-14H2,1-9H3/t20-,21+,22+,23+,24-,25+,29+,30?,31?,32+,33?,34+,35-,36-,37-,38+,39+/m1/s1
Mol Wt
818.7780000000004
Smiles
CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)OC(=O)C)(C45C16C78CC7(C(C4OC(O5)(O6)C)O)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
Mol Log P
0.2832000000000044
In Ch Ikey
QTCZMZUMCQYMIT-GBBIBMRKSA-N
Num Hdonors
3
Drug Likeness
0.235
Num Hacceptors
19
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)O)[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)O)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
Molecular Weight
818.8 g/mol
Molecular Formula
C39H46O19
Molecular Formula
C39H46O19
Num Rotatable Bonds
8