Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45968
- Core Entity Id
- 88979
- Source Entity Count
- 1
- Preferred Name
- (6 bata,22E)-hydroxy-stigmata-4,22-dien-3-one
- Name En
- (6β,22E)-6-Hydroxystigmasta-4,22-dien-3-one
- Pubchem Id
- 162991710
- Smiles Canonical
- CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
- Molecular Formula
- C29H46O2
- Molecular Weight
- 427.0000
- Inchikey
- FFKIQLXJMQUBQZ-ARUGREJFSA-N
- Inchi
- InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20+,22+,23-,24-,25+,27-,28-,29-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.0000
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 37.0000
- Molecular Volume
- 334.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6 bata,22E)-hydroxy-stigmata-4,22-dien-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6 bata,22E)-hydroxy-stigmata-4,22-dien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN020125
Etcm Ingredient
(6 bata,22E)-hydroxy-stigmata-4,22-dien-3-one
Itcmdb Generated
ITX-INGREDIENT-7CD966E5EEC6ITX-INGREDIENT-A9FB9D14C354
Attributes
Merged source attributes and domain-specific metadata.
Alog P
7
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([
H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])[C@@]4([H])O[H])C4=C([H])C1=O
37 Flag
37
C Count
29
N Count
0
O Count
2
P Count
0
S Count
0
Tcm Name
谷芽
Mol2 Path
/TCM_database/6.消食药(8-8)/谷芽/3D/(6 bata,22E)-hydroxy-stigmata-4,22-dien-3-one.mol2
Tcm Name En
Oryza sativa
Level1 Name
6.消食药(8-8)
Num H Donors
1
Level1 Name En
digestant medicinal
Num H Acceptors
2
Molecular Weight
426.350
Molecular Volume
334
Molecular Weight
427
Molecular Formula
C29H46O2
Molecular Formula
C29H46O2
Num Rotatable Bonds
5
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.792
Quantitative Estimate Of Drug Likeness（Qed）
0.433