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
- 31733
- Core Entity Id
- 38460
- Source Entity Count
- 1
- Preferred Name
- Repandinin
- Name En
- Pubchem Id
- 100935546
- Smiles Canonical
- C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=O)CC1(O2)C(=O)O)O)O)O)O)O
- Molecular Formula
- C47H30O31
- Molecular Weight
- 1090.7260
- Inchikey
- JQFVFMLLJBDEMN-UCNDEYNMSA-N
- Inchi
- InChI=1S/C47H30O31/c48-14-1-9(2-15(49)26(14)54)38(60)76-43-36-35-33(73-41(63)11-4-17(51)28(56)34-24(11)25-13(42(64)75-36)6-21(53)47(69,78-34)46(25,67)68)20(72-43)8-70-39(61)12-5-19-32(77-45(44(65)66)7-18(52)29(57)37(45)71-19)31(59)23(12)22-10(40(62)74-35)3-16(50)27(55)30(22)58/h1-6,20,25,33,35-36,43,48-51,54-59,67-69H,7-8H2,(H,65,66)/t20-,25?,33-,35+,36-,43+,45?,47?/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(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=O)CC1(O2)C(=O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1757
- Num H Donors
- 14
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.0500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Repandinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Repandinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
repandinin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042083
Npass
NPC115742
Tcmid
39018
Pub Chem
100935546
Tcmbank
TCMBANKIN022722
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H30O31/c48-14-1-9(2-15(49)26(14)54)38(60)76-43-36-35-33(73-41(63)11-4-17(51)28(56)34-24(11)25-13(42(64)75-36)6-21(53)47(69,78-34)46(25,67)68)20(72-43)8-70-39(61)12-5-19-32(77-45(44(65)66)7-18(52)29(57)37(45)71-19)31(59)23(12)22-10(40(62)74-35)3-16(50)27(55)30(22)58/h1-6,20,25,33,35-36,43,48-51,54-59,67-69H,7-8H2,(H,65,66)/t20-,25?,33-,35+,36-,43+,45?,47?/m1/s1
Mol Wt
1090.726000000001
Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=O)CC1(O2)C(=O)O)O)O)O)O)O
Mol Log P
-1.175700000000001
In Ch Ikey
JQFVFMLLJBDEMN-UCNDEYNMSA-N
Num Hdonors
14
Drug Likeness
0.05
Num Hacceptors
30
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(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=O)CC1(O2)C(=O)O)O)O)O)O)O
Canonical Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C6(C(C5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)(O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=O)CC1(O2)C(=O)O)O)O)O)O)O
Molecular Formula
C47H30O31
Molecular Formula
C47H30O31
Num Rotatable Bonds
3