Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Meta-analysis: 8Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31911
- Core Entity Id
- 38660
- Source Entity Count
- 1
- Preferred Name
- Rhubarb
- Name En
- Pubchem Id
- 11980951
- Smiles Canonical
- C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
- Molecular Formula
- C61H50O30
- Molecular Weight
- 1263.0410
- Inchikey
- PHGJPSLONJXPGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H24O18.C20H18O10.C14H8O2/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10;21-6-12-16(25)18(27)19(28)20(30-12)29-11-5-7(22)4-9-14(11)17(26)13-8(15(9)24)2-1-3-10(13)23;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,17,21-23,27-38H,7H2;1-5,12,16,18-23,25,27-28H,6H2;1-8H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2370
- Num H Donors
- 17
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhubarb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhubarb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhubarb
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042291
Tcmid
32372
Pub Chem
11980951
Tcmbank
TCMBANKIN030474
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H24O18.C20H18O10.C14H8O2/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10;21-6-12-16(25)18(27)19(28)20(30-12)29-11-5-7(22)4-9-14(11)17(26)13-8(15(9)24)2-1-3-10(13)23;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,17,21-23,27-38H,7H2;1-5,12,16,18-23,25,27-28H,6H2;1-8H
Mol Wt
1263.041000000001
Smiles
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Mol Log P
1.237000000000006
In Ch Ikey
PHGJPSLONJXPGH-UHFFFAOYSA-N
Num Hdonors
17
Drug Likeness
0.052
Num Hacceptors
30
Isomeric Smiles
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O.C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
Molecular Weight
1263 g/mol
Molecular Formula
C61H50O30
Molecular Formula
C61H50O30
Num Rotatable Bonds
10