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
- 13474
- Core Entity Id
- 18146
- Source Entity Count
- 1
- Preferred Name
- Calonysterone
- Name En
- Pubchem Id
- 101281312
- Smiles Canonical
- CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)C(=O)C(=C4C3(CC(C(C4)O)O)C)O
- Molecular Formula
- C27H40O7
- Molecular Weight
- 476.6100
- Inchikey
- XAKKXZNYERXAIY-HTYOSDJUSA-N
- Inchi
- InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1
- Isomeric Smiles
- C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6091
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calonysterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calonysterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calonysterone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
calonysterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL3633593
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3633593
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL3633593
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019405
Npass
NPC289063
Tcmid
39990
Pub Chem
101281312
Tcmbank
TCMBANKIN017140
Etcm Ingredient
calonysterone
Itcmdb Generated
ITX-INGREDIENT-DA323FC3F568
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H40O7/c1-24(2,33)10-9-20(30)27(5,34)19-7-6-14-21-15(8-11-25(14,19)3)26(4)13-18(29)17(28)12-16(26)22(31)23(21)32/h6,17-20,28-31,33-34H,7-13H2,1-5H3/t17-,18+,19+,20-,25+,26-,27-/m1/s1
Mol Wt
476.6100000000002
Smiles
CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)C(=O)C(=C4C3(CC(C(C4)O)O)C)O
Mol Log P
2.609100000000002
In Ch Ikey
XAKKXZNYERXAIY-HTYOSDJUSA-N
Num Hdonors
6
Drug Likeness
0.359
Num Hacceptors
7
Isomeric Smiles
C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)C(=O)C(=C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O
Canonical Smiles
CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)C(=O)C(=C4C3(CC(C(C4)O)O)C)O
Herb Alias Names
CHEMBL3633593
Molecular Weight
476.280
Molecular Weight
476.6 g/mol
Molecular Formula
C27H40O7
Molecular Formula
C27H40O7
Molecular Formula
C27H40O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.520