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
- 47708
- Core Entity Id
- 90719
- Source Entity Count
- 1
- Preferred Name
- ergosta-4,6,8(14),22-tetren-3-one
- Name En
- Pubchem Id
- 6441416
- Smiles Canonical
- CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
- Molecular Formula
- C28H40O
- Molecular Weight
- 393.0000
- Inchikey
- OIMXTYUHMBQQJM-HSVWHVBGSA-N
- Inchi
- InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.0000
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 17.0000
- Molecular Volume
- 314.0000
- Alogp
- 7.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
ergosta-4,6,8(14),22-tetren-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ergosta-4,6,8(14),22-tetren-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
猪苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polyporus umbellatus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
猪苓Polyporus umbellatus4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN026044
Etcm Ingredient
ergosta-4,6,8(14),22-tetren-3-one
Itcmdb Generated
ITX-INGREDIENT-47BD1F5D1AF7ITX-INGREDIENT-FA9731158004
Attributes
Merged source attributes and domain-specific metadata.
Alog P
7
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]2([H])C(=C3[C@@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])
([H])C3([H])[H])C([H])([H])C2([H])[H])C([H])=C4[H])C4=C([H])C1=O
37 Flag
37
C Count
28
N Count
0
O Count
1
P Count
0
S Count
0
Tcm Name
猪苓
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/猪苓/structure/ergosta-4,6,8(14),22-tetren-3-one.mol2
Tcm Name En
Polyporus umbellatus
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
0
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Num H Acceptors
1
Molecular Weight
392.310
Molecular Volume
314
Molecular Weight
393
Molecular Formula
C28H40O
Molecular Formula
C28H40O
Num Rotatable Bonds
4
Molecular Polar Surface Area
17
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.454