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
- 31735
- Core Entity Id
- 38463
- Source Entity Count
- 1
- Preferred Name
- Repandusinicacid b
- Name En
- Pubchem Id
- 16170982
- Smiles Canonical
- C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)C(=CC(=O)O)C7C(OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
- Molecular Formula
- C48H34O33
- Molecular Weight
- 1138.7670
- Inchikey
- MOXIBUYRLMGMJE-YPWCFRPISA-N
- Inchi
- InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/b13-7-/t21-,26-,36-,38-,39+,40-,48+/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@H]7[C@H](OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6913
- Num H Donors
- 18
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Repandusinic acid B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Repandusinicacid b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Repandusinicacid b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石岩枫
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI YAN FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stone Mallotus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Repandusinic acid B石岩枫SHI YAN FENGStone Mallotus*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042085
Tcmid
18610
Pub Chem
16170982
Tcmbank
TCMBANKIN016284TCMBANKIN025749
Itcmdb Generated
ITX-INGREDIENT-58E8C3F5AC0C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/b13-7-/t21-,26-,36-,38-,39+,40-,48+/m1/s1
Mol Wt
1138.767000000001
Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)C(=CC(=O)O)C7C(OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
Mol Log P
0.6913000000000011
In Ch Ikey
MOXIBUYRLMGMJE-YPWCFRPISA-N
Tcm Name
石岩枫
Tcm Name2
SHI YAN FENG
Mol2 Path
/TCM_database/2007_3d_all/18625.mol2
Reference
660
Num Hdonors
18
Tcm Name En
Stone Mallotus*
Drug Likeness
0.04
Num Hacceptors
30
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@H]7[C@H](OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)C(=CC(=O)O)C7C(OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
Molecular Weight
1138.8 g/mol
Molecular Formula
C48H34O33
Molecular Formula
C48H34O33
Num Rotatable Bonds
10