Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27560
- Core Entity Id
- 33818
- Source Entity Count
- 1
- Preferred Name
- Nicandrenone ii
- Name En
- Pubchem Id
- 102458573
- Smiles Canonical
- C1(=O)[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])c(c([H])c([C@]([H])(C([H])([H])[H])[C@@]2([H])[C@](C([H])([H])[H])(O3)[C@@]3(C([H])([H])[H])[C@]([H])(O[H])OC2([H])[H])c([H])c4[H])c45)[C@@] 5([H])[C@]([H])(O6)[C@]67[H])[C@]7(O[H])C([H])([H])C([H])=C1[H]
- Molecular Formula
- C28H34O6
- Molecular Weight
- 466.5740
- Inchikey
- PWHVEHULNLETOV-BFKUKKAUSA-N
- Inchi
- InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3/t14-,18?,19+,21?,22-,23-,24+,25-,26-,27+,28-/m0/s1
- Isomeric Smiles
- C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)C5[C@H]6[C@H](O6)[C@]7(CC=CC(=O)[C@@]7(C5CC4)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1384
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6510
- Polar Surface Area
- 91.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nicandrenone (II)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nicandrenone ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nicandrenone(ii)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nicandrenone(ii)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
假酸浆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA SUAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nicandrenone (II)Nicandrenone(ii)假酸浆JIA SUAN JIANG
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036897HBIN036898
Tcmid
1551225410
Pub Chem
102458573
Tcmbank
TCMBANKIN000902TCMBANKIN014581
Etcm Ingredient
Nicandrenone (II)Nicandrenone II
Itcmdb Generated
ITX-INGREDIENT-63AC32847B72ITX-INGREDIENT-8A9B106D0192ITX-INGREDIENT-ECCC6F1F702C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3/t14-,18?,19+,21?,22-,23-,24+,25-,26-,27+,28-/m0/s1
Mol Wt
466.5740000000003
Smiles
C1(=O)[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])c(c([H])c([C@]([H])(C([H])([H])[H])[C@@]2([H])[C@](C([H])([H])[H])(O3)[C@@]3(C([H])([H])[H])[C@]([H])(O[H])OC2([H])[H])c([H])c4[H])c45)[C@@]
5([H])[C@]([H])(O6)[C@]67[H])[C@]7(O[H])C([H])([H])C([H])=C1[H]
Mol Log P
3.138400000000002
In Ch Ikey
PWHVEHULNLETOV-BFKUKKAUSA-N
Tcm Name
假酸浆
Tcm Name2
JIA SUAN JIANG
Mol2 Path
/TCM_database/2003_3d_all/6265.mol2
Reference
900
Num Hdonors
2
Drug Likeness
0.651
Num Hacceptors
6
Isomeric Smiles
C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=CC4=C(C=C3)C5[C@H]6[C@H](O6)[C@]7(CC=CC(=O)[C@@]7(C5CC4)C)O
Canonical Smiles
CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5C(CC4)C6(C(=O)C=CCC6(C7C5O7)O)C
Molecular Weight
466.240
Molecular Formula
C28H34O6
Molecular Formula
C28H34O6
Molecular Formula
C28H34O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.6790.892
Quantitative Estimate Of Drug Likeness（Qed）
0.514