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
- 22561
- Core Entity Id
- 28262
- Source Entity Count
- 1
- Preferred Name
- Isodoforrestin
- Name En
- Pubchem Id
- 23304322
- Smiles Canonical
- CC1(CCCC2(C1CC(C3=CC(=C(C(=C3C2)O)OC4C(C(C(C(O4)CO)O)O)O)C(C)(C)O)O)O)C
- Molecular Formula
- C26H40O10
- Molecular Weight
- 512.5960
- Inchikey
- ORHNKXPJBSIPTP-RATMKOJQSA-N
- Inchi
- InChI=1S/C26H40O10/c1-24(2)6-5-7-26(34)10-13-12(15(28)9-17(24)26)8-14(25(3,4)33)22(18(13)29)36-23-21(32)20(31)19(30)16(11-27)35-23/h8,15-17,19-21,23,27-34H,5-7,9-11H2,1-4H3/t15-,16+,17?,19+,20+,21+,23-,26-/m0/s1
- Isomeric Smiles
- CC1(CCC[C@]2(C1C[C@@H](C3=CC(=C(C(=C3C2)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)(C)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.3353
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodoforrestin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isodoforrestin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodoforrestin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isodoforrestin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫萼香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI E XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forrest Rabdosia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫萼香茶菜ZI E XIANG CHA CAIForrest Rabdosia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030676
Tcmid
11380
Pub Chem
23304322
Tcmbank
TCMBANKIN040881
Etcm Ingredient
Isodoforrestin
Itcmdb Generated
ITX-INGREDIENT-17190858C211
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H40O10/c1-24(2)6-5-7-26(34)10-13-12(15(28)9-17(24)26)8-14(25(3,4)33)22(18(13)29)36-23-21(32)20(31)19(30)16(11-27)35-23/h8,15-17,19-21,23,27-34H,5-7,9-11H2,1-4H3/t15-,16+,17?,19+,20+,21+,23-,26-/m0/s1
Mol Wt
512.5960000000001
Mol Log P
0.3352999999999996
In Ch Ikey
ORHNKXPJBSIPTP-RATMKOJQSA-N
Tcm Name
紫萼香茶菜
Tcm Name2
ZI E XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/11383.mol2
Reference
2139, 4067
Num Hdonors
8
Tcm Name En
Forrest Rabdosia*
Drug Likeness
0.28
Num Hacceptors
10
Isomeric Smiles
CC1(CCC[C@]2(C1C[C@@H](C3=CC(=C(C(=C3C2)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)(C)O)O)O)C
Canonical Smiles
CC1(CCCC2(C1CC(C3=CC(=C(C(=C3C2)O)OC4C(C(C(C(O4)CO)O)O)O)C(C)(C)O)O)O)C
Molecular Weight
512.260
Molecular Formula
C26H40O10
Molecular Formula
C26H40O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.280