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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29614
- Core Entity Id
- 36099
- Source Entity Count
- 1
- Preferred Name
- Phelloside
- Name En
- Pubchem Id
- 102076744
- Smiles Canonical
- CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C32H40O17
- Molecular Weight
- 696.6550
- Inchikey
- RRFZYXZUUMZQIU-HQXOSTFCSA-N
- Inchi
- InChI=1S/C32H40O17/c1-32(2,49-31-27(44)24(41)21(38)18(11-34)47-31)8-7-14-16(45-30-26(43)23(40)20(37)17(10-33)46-30)9-15(36)19-22(39)25(42)28(48-29(14)19)12-3-5-13(35)6-4-12/h3-6,9,17-18,20-21,23-24,26-27,30-31,33-38,40-44H,7-8,10-11H2,1-2H3/t17-,18-,20-,21-,23+,24+,26-,27-,30-,31+/m1/s1
- Isomeric Smiles
- CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7168
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phelloside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phelloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phelloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phelloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phelloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
库页岛黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU YE DAO HUANG BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sachaline Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
库页岛黄柏KU YE DAO HUANG BAISachaline Corktree*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039454
Tcmid
17064
Sym Map
SMIT17164
Tcm Id
1821
Pub Chem
102076744
Tcmbank
TCMBANKIN048617
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H40O17/c1-32(2,49-31-27(44)24(41)21(38)18(11-34)47-31)8-7-14-16(45-30-26(43)23(40)20(37)17(10-33)46-30)9-15(36)19-22(39)25(42)28(48-29(14)19)12-3-5-13(35)6-4-12/h3-6,9,17-18,20-21,23-24,26-27,30-31,33-38,40-44H,7-8,10-11H2,1-2H3/t17-,18-,20-,21-,23+,24+,26-,27-,30-,31+/m1/s1
Mol Wt
696.6550000000004
Mol Log P
-1.716799999999999
Version
v1,v2
In Ch Ikey
RRFZYXZUUMZQIU-HQXOSTFCSA-N
Suppress
0
Tcm Name
库页岛黄柏
Tcm Name2
KU YE DAO HUANG BAI
Mol2 Path
/TCM_database/2007_3d_all/17078.mol2
Reference
3191
Num Hdonors
11
Tcm Name En
Sachaline Corktree*
Drug Likeness
0.112
Num Hacceptors
17
Isomeric Smiles
CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula
C32H40O17
Num Rotatable Bonds
10