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
- 29310
- Core Entity Id
- 35764
- Source Entity Count
- 1
- Preferred Name
- Pelargoniin b
- Name En
- Pubchem Id
- 102509859
- Smiles Canonical
- C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O3)O)O)OC4=O)CC(=O)O)O
- Molecular Formula
- C26H22O18
- Molecular Weight
- 622.4440
- Inchikey
- FUFSTUTVLLDTGB-YSFIKYJDSA-N
- Inchi
- InChI=1S/C26H22O18/c27-5-12-19-18(35)21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)20-14(7)15(25(39)42-20)8(4-13(31)32)24(38)41-19/h1-3,8,12,15,18-19,21,26-30,33-35H,4-5H2,(H,31,32)/t8?,12-,15?,18-,19+,21-,26+/m0/s1
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)CO)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O3)O)O)OC4=O)CC(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3060
- Num H Donors
- 8
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.0830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pelargoniin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pelargoniin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pelargoniin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039088
Npass
NPC152096
Tcmid
16775
Pub Chem
102509859
Tcmbank
TCMBANKIN045325
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H22O18/c27-5-12-19-18(35)21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)20-14(7)15(25(39)42-20)8(4-13(31)32)24(38)41-19/h1-3,8,12,15,18-19,21,26-30,33-35H,4-5H2,(H,31,32)/t8?,12-,15?,18-,19+,21-,26+/m0/s1
Mol Wt
622.4440000000003
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O3)O)O)OC4=O)CC(=O)O)O
Mol Log P
-1.306
In Ch Ikey
FUFSTUTVLLDTGB-YSFIKYJDSA-N
Mol2 Path
/TCM_database/2007_3d_all/16787.mol2
Reference
3975
Num Hdonors
8
Drug Likeness
0.083
Num Hacceptors
17
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)CO)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O3)O)O)OC4=O)CC(=O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O3)O)O)OC4=O)CC(=O)O)O
Molecular Weight
622.4 g/mol
Molecular Formula
C26H22O18
Molecular Formula
C26H22O18
Num Rotatable Bonds
5