Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35306
- Core Entity Id
- 42431
- Source Entity Count
- 1
- Preferred Name
- Tinosposide a
- Name En
- Pubchem Id
- 21577102
- Smiles Canonical
- COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)OC
- Molecular Formula
- C27H38O11
- Molecular Weight
- 538.5900
- Inchikey
- KFXQPMUXZNWWKQ-ZANVTELKSA-N
- Inchi
- InChI=1S/C27H38O11/c1-34-19-6-4-15(10-21(19)35-2)8-17(12-28)18(13-29)9-16-5-7-20(22(11-16)36-3)37-27-26(33)25(32)24(31)23(14-30)38-27/h4-7,10-11,17-18,23-33H,8-9,12-14H2,1-3H3/t17-,18-,23+,24+,25-,26+,27+/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.1067
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tinosposide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tinosposide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tinosposide a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046476
Tcmid
21384
Pub Chem
21577102
Tcmbank
TCMBANKIN038428
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O11/c1-34-19-6-4-15(10-21(19)35-2)8-17(12-28)18(13-29)9-16-5-7-20(22(11-16)36-3)37-27-26(33)25(32)24(31)23(14-30)38-27/h4-7,10-11,17-18,23-33H,8-9,12-14H2,1-3H3/t17-,18-,23+,24+,25-,26+,27+/m0/s1
Mol Wt
538.5900000000001
Smiles
COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)OC
Mol Log P
-0.1067
In Ch Ikey
KFXQPMUXZNWWKQ-ZANVTELKSA-N
Mol2 Path
/TCM_database/2007_3d_all/21400.mol2
Reference
4292
Num Hdonors
6
Drug Likeness
0.201
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)OC
Canonical Smiles
COC1=C(C=C(C=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)OC
Molecular Weight
538.6 g/mol
Molecular Formula
C27H38O11
Molecular Formula
C27H38O11
Num Rotatable Bonds
13