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
- 30343
- Core Entity Id
- 36912
- Source Entity Count
- 1
- Preferred Name
- Polycaudoside a
- Name En
- Pubchem Id
- 100938152
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O
- Molecular Formula
- C26H30O12
- Molecular Weight
- 534.5140
- Inchikey
- RUFICYAVBRVLLP-DLTRXZGMSA-N
- Inchi
- InChI=1S/C26H30O12/c1-10-18(29)21(32)23(34)25(35-10)38-24-22(33)20(31)16(9-27)37-26(24)36-13-6-5-11-7-12-3-2-4-15(28)17(12)19(30)14(11)8-13/h2-6,8,10,16,18,20-29,31-34H,7,9H2,1H3/t10-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4421
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polycaudoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polycaudoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polycaudoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040402
Tcmid
17607
Pub Chem
100938152
Tcmbank
TCMBANKIN041296
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O12/c1-10-18(29)21(32)23(34)25(35-10)38-24-22(33)20(31)16(9-27)37-26(24)36-13-6-5-11-7-12-3-2-4-15(28)17(12)19(30)14(11)8-13/h2-6,8,10,16,18,20-29,31-34H,7,9H2,1H3/t10-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1
Mol Wt
534.5140000000004
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O
Mol Log P
-1.442099999999999
In Ch Ikey
RUFICYAVBRVLLP-DLTRXZGMSA-N
Mol2 Path
/TCM_database/2007_3d_all/17621.mol2
Reference
2329
Num Hdonors
7
Drug Likeness
0.202
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC4=C(CC5=C(C4=O)C(=CC=C5)O)C=C3)CO)O)O)O)O)O
Molecular Weight
534.5 g/mol
Molecular Formula
C26H30O12
Molecular Formula
C26H30O12
Num Rotatable Bonds
5