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
- 29309
- Core Entity Id
- 35763
- Source Entity Count
- 1
- Preferred Name
- Pelargoniin a
- Name En
- Pubchem Id
- 102509858
- Smiles Canonical
- C1C(C(=O)C2C1(C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C28)O)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C40H30O26
- Molecular Weight
- 926.6540
- Inchikey
- XCUHVJOOUUWHHO-APKAAZTPSA-N
- Inchi
- InChI=1S/C40H30O26/c41-12-1-8(2-13(42)23(12)47)34(55)66-38-33-32-31(65-39(59)40(60)6-17(46)24(48)22(40)21-11(37(58)64-33)5-16(45)27(51)30(21)54)18(62-38)7-61-35(56)9-3-14(43)25(49)28(52)19(9)20-10(36(57)63-32)4-15(44)26(50)29(20)53/h1-5,17-18,22,31-33,38,41-47,49-54,60H,6-7H2/t17?,18-,22?,31-,32+,33-,38+,40?/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6C(=O)C(CC6(C(=O)O3)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6021
- Num H Donors
- 14
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.0680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pelargoniin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pelargoniin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pelargoniin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039087
Tcmid
16774
Pub Chem
102509858
Tcmbank
TCMBANKIN039235
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H30O26/c41-12-1-8(2-13(42)23(12)47)34(55)66-38-33-32-31(65-39(59)40(60)6-17(46)24(48)22(40)21-11(37(58)64-33)5-16(45)27(51)30(21)54)18(62-38)7-61-35(56)9-3-14(43)25(49)28(52)19(9)20-10(36(57)63-32)4-15(44)26(50)29(20)53/h1-5,17-18,22,31-33,38,41-47,49-54,60H,6-7H2/t17?,18-,22?,31-,32+,33-,38+,40?/m1/s1
Mol Wt
926.6540000000007
Smiles
C1C(C(=O)C2C1(C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C28)O)O)O)O)O)O)O)O)O)O)O
Mol Log P
-0.6021000000000007
In Ch Ikey
XCUHVJOOUUWHHO-APKAAZTPSA-N
Mol2 Path
/TCM_database/2007_3d_all/16786.mol2
Reference
3975
Num Hdonors
14
Drug Likeness
0.068
Num Hacceptors
26
Isomeric Smiles
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6C(=O)C(CC6(C(=O)O3)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Canonical Smiles
C1C(C(=O)C2C1(C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C28)O)O)O)O)O)O)O)O)O)O)O
Molecular Weight
926.6 g/mol
Molecular Formula
C40H30O26
Molecular Formula
C40H30O26
Num Rotatable Bonds
2