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
- 8423
- Core Entity Id
- 12532
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxyanhydropodorhizol
- Name En
- Pubchem Id
- 59260226
- Smiles Canonical
- CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)(C(F)(F)F)O)(C)O
- Molecular Formula
- C16H23F3O6
- Molecular Weight
- 368.3480
- Inchikey
- ZTMLPKPGOJJOJB-DIJWDNRJSA-N
- Inchi
- InChI=1S/C16H23F3O6/c1-8-4-5-10-13(3,20)15(21,16(17,18)19)23-11-14(10)9(8)6-7-12(2,22-11)24-25-14/h8-11,20-21H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,13?,14-,15?/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H]2[C@]34[C@H]1CC[C@@](O[C@H]3OC(C2(C)O)(C(F)(F)F)O)(OO4)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2341
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxyanhydropodorhizol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxyanhydropodorhizol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-hydroxyanhydropodorhizol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxyanhydropodorhizol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL13405838
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13405838
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL13405838
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013268
Tcmid
9788
Pub Chem
59260226
Tcmbank
TCMBANKIN046483
Etcm Ingredient
7-Hydroxyanhydropodorhizol
Itcmdb Generated
ITX-INGREDIENT-43A11E3CBCD3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H23F3O6/c1-8-4-5-10-13(3,20)15(21,16(17,18)19)23-11-14(10)9(8)6-7-12(2,22-11)24-25-14/h8-11,20-21H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,13?,14-,15?/m1/s1
Mol Wt
368.348
Smiles
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)(C(F)(F)F)O)(C)O
Mol Log P
2.2341
In Ch Ikey
ZTMLPKPGOJJOJB-DIJWDNRJSA-N
Mol2 Path
/TCM_database/2007_3d_all/09789.mol2
Reference
5499
Num Hdonors
2
Drug Likeness
0.639
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1CC[C@@H]2[C@]34[C@H]1CC[C@@](O[C@H]3OC(C2(C)O)(C(F)(F)F)O)(OO4)C
Canonical Smiles
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)(C(F)(F)F)O)(C)O
Herb Alias Names
SCHEMBL13405838
Molecular Weight
414.130
Molecular Formula
C22H22O8
Molecular Formula
C16H23F3O6
Molecular Formula
C16H23F3O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.463
Quantitative Estimate Of Drug Likeness（Qed）
0.570