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
- 31587
- Core Entity Id
- 38297
- Source Entity Count
- 1
- Preferred Name
- Radermasinin
- Name En
- Pubchem Id
- 51694999
- Smiles Canonical
- CC(=O)OC1CCC2(C3CCC4C5C6C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)CO6)(C)C)C
- Molecular Formula
- C32H52O3
- Molecular Weight
- 484.7650
- Inchikey
- XFGCWXJSPYRAAG-GKPPMJPPSA-N
- Inchi
- InChI=1S/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,29+,30-,31-,32-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@@H]5[C@@H]6C(CC[C@@]5(CC[C@]4([C@@]3(CC[C@@H]2C1(C)C)C)C)CO6)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.8084
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Radermasinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Radermasinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Radermasinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Radermasinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
菜豆树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CAI DOU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asia Belltree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
菜豆树CAI DOU SHUAsia Belltree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041899
Tcmid
18507
Pub Chem
51694999
Tcmbank
TCMBANKIN045982
Etcm Ingredient
Radermasinin
Itcmdb Generated
ITX-INGREDIENT-6F74BCF51A4B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,29+,30-,31-,32-/m1/s1
Mol Wt
484.7650000000004
Mol Log P
7.80840000000001
In Ch Ikey
XFGCWXJSPYRAAG-GKPPMJPPSA-N
Tcm Name
菜豆树
Tcm Name2
CAI DOU SHU
Mol2 Path
/TCM_database/2007_3d_all/18522.mol2
Reference
660, 1521
Num Hdonors
0
Tcm Name En
Asia Belltree
Drug Likeness
0.356
Num Hacceptors
3
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@@H]5[C@@H]6C(CC[C@@]5(CC[C@]4([C@@]3(CC[C@@H]2C1(C)C)C)C)CO6)(C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4C5C6C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)CO6)(C)C)C
Molecular Weight
484.390
Molecular Formula
C32H52O3
Molecular Formula
C32H52O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.691
Quantitative Estimate Of Drug Likeness（Qed）
0.356