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
- 29311
- Core Entity Id
- 35765
- Source Entity Count
- 1
- Preferred Name
- Pelargoniin c
- Name En
- Pubchem Id
- 102509860
- Smiles Canonical
- C1C(C2(C3C1(C(=O)OC4C(OC(C(C4O)OC(=O)C5=CC(=C(C(=C35)O2)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O
- Molecular Formula
- C26H24O18
- Molecular Weight
- 624.4600
- Inchikey
- OPDCHSHIPIOYPU-GHUMVCHFSA-N
- Inchi
- InChI=1S/C26H24O18/c27-5-11-17-16(34)19(23(40-11)43-21(35)6-1-8(28)14(32)9(29)2-6)41-22(36)7-3-10(30)15(33)18-13(7)20-25(38,24(37)42-17)4-12(31)26(20,39)44-18/h1-3,11-12,16-17,19-20,23,27-34,38-39H,4-5H2/t11-,12?,16+,17-,19-,20?,23+,25?,26?/m1/s1
- Isomeric Smiles
- C1C(C2(C3C1(C(=O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)OC(=O)C5=CC(=C(C(=C35)O2)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7392
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pelargoniin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pelargoniin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pelargoniin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
肾叶天竺葵
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHEN YE TIAN ZHU KUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Reniform Pelargonium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
肾叶天竺葵SHEN YE TIAN ZHU KUIReniform Pelargonium*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039089
Npass
NPC189522
Tcmid
16776
Pub Chem
102509860
Tcmbank
TCMBANKIN047823
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H24O18/c27-5-11-17-16(34)19(23(40-11)43-21(35)6-1-8(28)14(32)9(29)2-6)41-22(36)7-3-10(30)15(33)18-13(7)20-25(38,24(37)42-17)4-12(31)26(20,39)44-18/h1-3,11-12,16-17,19-20,23,27-34,38-39H,4-5H2/t11-,12?,16+,17-,19-,20?,23+,25?,26?/m1/s1
Mol Wt
624.4600000000006
Mol Log P
-2.739200000000001
In Ch Ikey
OPDCHSHIPIOYPU-GHUMVCHFSA-N
Tcm Name
肾叶天竺葵
Tcm Name2
SHEN YE TIAN ZHU KUI
Mol2 Path
/TCM_database/2007_3d_all/16788.mol2
Reference
3975
Num Hdonors
10
Tcm Name En
Reniform Pelargonium*
Drug Likeness
0.094
Num Hacceptors
18
Isomeric Smiles
C1C(C2(C3C1(C(=O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)OC(=O)C5=CC(=C(C(=C35)O2)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O
Canonical Smiles
C1C(C2(C3C1(C(=O)OC4C(OC(C(C4O)OC(=O)C5=CC(=C(C(=C35)O2)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O
Molecular Weight
624.5 g/mol
Molecular Formula
C26H24O18
Num Rotatable Bonds
3