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
- 41881
- Core Entity Id
- 84892
- Source Entity Count
- 1
- Preferred Name
- (22E,24R)-ergosta-6,22-dien-3beta,5alpha,6beta-triol
- Name En
- Pubchem Id
- 10181133
- Smiles Canonical
- CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Molecular Formula
- C28H46O3
- Molecular Weight
- 431.0000
- Inchikey
- ARXHRTZAVQOQEU-BRVLHLJYSA-N
- Inchi
- InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0000
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 61.0000
- Molecular Volume
- 335.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(22E,24R)-ergosta-6,22-dien-3beta,5alpha,6beta-triol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(22E,24R)-ergosta-6,22-dien-3beta,5alpha,6beta-triol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ergosta-7,22-diene-3beta,5alpha,6beta-triol
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.
ergosta-7,22-diene-3beta,5alpha,6beta-triol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
TCMBANKIN006045TCMBANKIN017894
Etcm Ingredient
(22E,24R)-ergosta-6,22-dien-3beta,5alpha,6beta-triol
Itcmdb Generated
ITX-INGREDIENT-0840E467B367ITX-INGREDIENT-234E9916EB9FITX-INGREDIENT-756D502AA26F
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
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])[H])C([H])(C([H])([H])[H])C([H
])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])C3=C([H])[C@@]4([H])O[H])[C@]4(O[H])C([H])([H])[C@@]1([H])O[H]
37 Flag
37
C Count
28
N Count
0
O Count
3
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/(22E,24R)-ergosta-6,22-dien-3beta,5alpha,6beta-triol.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
3
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Num H Acceptors
3
Molecular Weight
430.340
Molecular Volume
335
Molecular Weight
431
Molecular Formula
C28H46O3
Molecular Formula
C28H46O3
Num Rotatable Bonds
4
Molecular Polar Surface Area
61
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.516