Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34663
- Core Entity Id
- 41720
- Source Entity Count
- 1
- Preferred Name
- Taxisterone
- Name En
- Pubchem Id
- 15251158
- Smiles Canonical
- CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCCC(C)(C)O)O)O
- Molecular Formula
- C27H44O6
- Molecular Weight
- 464.6430
- Inchikey
- KFLDRYHMXLUSFO-ISSBNPATSA-N
- Inchi
- InChI=1S/C27H44O6/c1-23(2,31)9-6-10-26(5,32)22-8-12-27(33)17-13-19(28)18-14-20(29)21(30)15-24(18,3)16(17)7-11-25(22,27)4/h13,16,18,20-22,29-33H,6-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-,24+,25+,26-,27+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8832
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taxisterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taxisterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxisterone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
taxisterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
19536-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
19536-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
22-deoxy-20-hydroxyecdysone
Role
alias
Source
HERB_v2
Preferred
No
Name
22-deoxy-20-hydroxyecdysone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087145
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2087145
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one19536-24-422-deoxy-20-hydroxyecdysoneCHEMBL2087145
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045701
Npass
NPC302607
Tcmid
20791
Pub Chem
15251158
Tcmbank
TCMBANKIN044616
Etcm Ingredient
Taxisterone
Itcmdb Generated
ITX-INGREDIENT-C5540F819C90
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O6/c1-23(2,31)9-6-10-26(5,32)22-8-12-27(33)17-13-19(28)18-14-20(29)21(30)15-24(18,3)16(17)7-11-25(22,27)4/h13,16,18,20-22,29-33H,6-12,14-15H2,1-5H3/t16-,18-,20+,21-,22-,24+,25+,26-,27+/m0/s1
Mol Wt
464.6430000000004
Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCCC(C)(C)O)O)O
Mol Log P
2.883200000000003
In Ch Ikey
KFLDRYHMXLUSFO-ISSBNPATSA-N
Mol2 Path
/TCM_database/2007_3d_all/20807.mol2
Reference
660
Num Hdonors
5
Drug Likeness
0.427
Num Hacceptors
6
Isomeric Smiles
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O
Canonical Smiles
CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(CCCC(C)(C)O)O)O
Herb Alias Names
19536-24-422-deoxy-20-hydroxyecdysone(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneCHEMBL2087145
Molecular Weight
464.310
Molecular Weight
464.6 g/mol
Molecular Formula
C27H44O6
Molecular Formula
C27H44O6
Molecular Formula
C27H44O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.399