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
- 35544
- Core Entity Id
- 42699
- Source Entity Count
- 1
- Preferred Name
- Trans-p-hydroxycinnamoylrutaevin
- Name En
- Pubchem Id
- 101715634
- Smiles Canonical
- CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)OC(=O)C=CC8=CC=C(C=C8)O)C
- Molecular Formula
- C35H36O11
- Molecular Weight
- 632.6620
- Inchikey
- HXMBSFXEYMTQRP-KCTWFUGISA-N
- Inchi
- InChI=1S/C35H36O11/c1-31(2)26-25(39)28(43-23(37)10-7-18-5-8-20(36)9-6-18)33(4)21(34(26)17-42-24(38)15-22(34)45-31)11-13-32(3)27(19-12-14-41-16-19)44-30(40)29-35(32,33)46-29/h5-10,12,14,16,21-22,26-29,36H,11,13,15,17H2,1-4H3/b10-7+/t21-,22-,26+,27-,28-,29+,32-,33-,34-,35+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)OC(=O)/C=C/C8=CC=C(C=C8)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0781
- Num H Donors
- 1
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-p-hydroxycinnamoylrutaevin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-p-hydroxycinnamoylrutaevin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-p-Hydroxycinnamoylrutaevin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
微孔草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI KONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sikkim Microula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
微孔草WEI KONG CAOSikkim Microula
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046816
Tcmid
9913
Pub Chem
101715634
Tcmbank
TCMBANKIN056128TCMBANKIN059501
Itcmdb Generated
ITX-INGREDIENT-0F6646E33844
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H36O11/c1-31(2)26-25(39)28(43-23(37)10-7-18-5-8-20(36)9-6-18)33(4)21(34(26)17-42-24(38)15-22(34)45-31)11-13-32(3)27(19-12-14-41-16-19)44-30(40)29-35(32,33)46-29/h5-10,12,14,16,21-22,26-29,36H,11,13,15,17H2,1-4H3/b10-7+/t21-,22-,26+,27-,28-,29+,32-,33-,34-,35+/m0/s1
Mol Wt
632.6620000000004
Smiles
CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)OC(=O)C=CC8=CC=C(C=C8)O)C[C@]12(C([H])([H])[H])[C@@]3([C@](C([H])([H])[H])([C@@]([H])(OC(\C(=C(\c4c([H])c([H])c(O[H])c([H])c4[H])[H])[H])=O)C(=O)[C@@]5([H])[C@@]67[C@]([H])(C([H])([H])C(=O)OC6([H])[H])OC5(C([H])([H])[H])C([H]
)([H])[H])[C@]7([H])C([H])([H])C1([H])[H])[C@]([H])(O3)C(=O)O[C@@]2([H])c8c([H])oc([H])c8[H]
Mol Log P
4.078100000000004
In Ch Ikey
HXMBSFXEYMTQRP-KCTWFUGISA-N
Tcm Name
微孔草
Tcm Name2
WEI KONG CAO
Mol2 Path
/TCM_database/2003_3d_all/4011.mol2
Reference
720
Num Hdonors
1
Tcm Name En
Sikkim Microula
Drug Likeness
0.225
Num Hacceptors
11
Isomeric Smiles
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)OC(=O)/C=C/C8=CC=C(C=C8)O)C
Canonical Smiles
CC1(C2C(=O)C(C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)OC(=O)C=CC8=CC=C(C=C8)O)C
Molecular Formula
C35H36O11
Molecular Formula
C35H36O11
Num Rotatable Bonds
4