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
- 34363
- Core Entity Id
- 41391
- Source Entity Count
- 1
- Preferred Name
- Tabularisins p
- Name En
- Pubchem Id
- 102034557
- Smiles Canonical
- CCC(=C1C2C(C(CC34C25C(C6(C(C7(CC6(C3(C7C(C(=O)OC)OC(=O)C)C)OC(O4)(O5)C)C)OC(=O)C(C)C)O)O)OC(=O)C)(C(OC1=O)C8=COC=C8)C)O
- Molecular Formula
- C40H50O17
- Molecular Weight
- 802.8230
- Inchikey
- FPNYNOULARVJMZ-JXNAKMLJSA-N
- Inchi
- InChI=1S/C40H50O17/c1-11-21(43)23-25-34(7,27(53-29(23)45)20-12-13-50-15-20)22(51-18(4)41)14-37-35(8)26(24(30(46)49-10)52-19(5)42)33(6)16-38(35)39(48,32(33)54-28(44)17(2)3)31(47)40(25,37)57-36(9,55-37)56-38/h12-13,15,17,22,24-27,31-32,43,47-48H,11,14,16H2,1-10H3/b23-21-/t22-,24+,25+,26-,27-,31+,32-,33+,34+,35-,36?,37-,38+,39-,40+/m0/s1
- Isomeric Smiles
- CC/C(=C/1\[C@@H]2[C@@]([C@H](C[C@@]34[C@]25[C@@H]([C@@]6([C@H]([C@@]7(C[C@]6([C@]3([C@H]7[C@H](C(=O)OC)OC(=O)C)C)OC(O4)(O5)C)C)OC(=O)C(C)C)O)O)OC(=O)C)([C@@H](OC1=O)C8=COC=C8)C)/O
- Cas Id
- Ob Score
- Mol Logp
- 2.8488
- Num H Donors
- 3
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tabularisins p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tabularisins p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tabularisins P
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045332
Npass
NPC236316
Tcmid
37436
Pub Chem
102034557
Tcmbank
TCMBANKIN031509
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H50O17/c1-11-21(43)23-25-34(7,27(53-29(23)45)20-12-13-50-15-20)22(51-18(4)41)14-37-35(8)26(24(30(46)49-10)52-19(5)42)33(6)16-38(35)39(48,32(33)54-28(44)17(2)3)31(47)40(25,37)57-36(9,55-37)56-38/h12-13,15,17,22,24-27,31-32,43,47-48H,11,14,16H2,1-10H3/b23-21-/t22-,24+,25+,26-,27-,31+,32-,33+,34+,35-,36?,37-,38+,39-,40+/m0/s1
Mol Wt
802.8230000000004
Smiles
CCC(=C1C2C(C(CC34C25C(C6(C(C7(CC6(C3(C7C(C(=O)OC)OC(=O)C)C)OC(O4)(O5)C)C)OC(=O)C(C)C)O)O)OC(=O)C)(C(OC1=O)C8=COC=C8)C)O
Mol Log P
2.848800000000002
In Ch Ikey
FPNYNOULARVJMZ-JXNAKMLJSA-N
Num Hdonors
3
Drug Likeness
0.148
Num Hacceptors
17
Isomeric Smiles
CC/C(=C/1\[C@@H]2[C@@]([C@H](C[C@@]34[C@]25[C@@H]([C@@]6([C@H]([C@@]7(C[C@]6([C@]3([C@H]7[C@H](C(=O)OC)OC(=O)C)C)OC(O4)(O5)C)C)OC(=O)C(C)C)O)O)OC(=O)C)([C@@H](OC1=O)C8=COC=C8)C)/O
Canonical Smiles
CCC(=C1C2C(C(CC34C25C(C6(C(C7(CC6(C3(C7C(C(=O)OC)OC(=O)C)C)OC(O4)(O5)C)C)OC(=O)C(C)C)O)O)OC(=O)C)(C(OC1=O)C8=COC=C8)C)O
Molecular Formula
C40H50O17
Molecular Formula
C40H50O17
Num Rotatable Bonds
8