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
- 22126
- Core Entity Id
- 27778
- Source Entity Count
- 1
- Preferred Name
- Inermiside i
- Name En
- Pubchem Id
- 101210547
- Smiles Canonical
- CC1C(C(C(C(O1)OC(=O)C23CCC4=C(C2CC(CC3)(C)C)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)O)O)O
- Molecular Formula
- C47H76O17
- Molecular Weight
- 913.1080
- Inchikey
- USNOOKRGSWSEEX-WIIRBVINSA-N
- Inchi
- InChI=1S/C47H76O17/c1-21-30(49)33(52)37(56)40(60-21)64-42(58)47-15-10-23-22(24(47)18-43(2,3)16-17-47)8-9-28-45(23,6)13-11-27-44(4,5)29(12-14-46(27,28)7)63-41-38(57)35(54)32(51)26(62-41)20-59-39-36(55)34(53)31(50)25(19-48)61-39/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24+,25-,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46+,47-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CCC4=C([C@@H]2CC(CC3)(C)C)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9221
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.0920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inermiside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Inermiside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inermiside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无刺帽柱木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU CI MAO ZHU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spineless Mitragyna*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
无刺帽柱木WU CI MAO ZHU MUSpineless Mitragyna*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030135
Tcmid
11033
Pub Chem
101210547
Tcmbank
TCMBANKIN047090
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H76O17/c1-21-30(49)33(52)37(56)40(60-21)64-42(58)47-15-10-23-22(24(47)18-43(2,3)16-17-47)8-9-28-45(23,6)13-11-27-44(4,5)29(12-14-46(27,28)7)63-41-38(57)35(54)32(51)26(62-41)20-59-39-36(55)34(53)31(50)25(19-48)61-39/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24+,25-,26-,27+,28+,29+,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46+,47-/m1/s1
Mol Wt
913.108000000001
Mol Log P
0.9221000000000052
In Ch Ikey
USNOOKRGSWSEEX-WIIRBVINSA-N
Tcm Name
无刺帽柱木
Tcm Name2
WU CI MAO ZHU MU
Mol2 Path
/TCM_database/2007_3d_all/11035.mol2
Reference
2154
Num Hdonors
10
Tcm Name En
Spineless Mitragyna*
Drug Likeness
0.092
Num Hacceptors
17
Isomeric Smiles
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CCC4=C([C@@H]2CC(CC3)(C)C)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC(=O)C23CCC4=C(C2CC(CC3)(C)C)CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)O)O)O
Molecular Weight
913.1 g/mol
Molecular Formula
C47H76O17
Num Rotatable Bonds
8