Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47991
- Core Entity Id
- 91002
- Source Entity Count
- 1
- Preferred Name
- (3beta,11beta)-3,11-dihydroxylanosta-8,24-dien-7-one
- Name En
- Pubchem Id
- 162842341
- Smiles Canonical
- CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C([C@@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O
- Molecular Formula
- C30H48O3
- Molecular Weight
- 457.0000
- Inchikey
- KCRCUVQMEFAPLR-ZCABECSUSA-N
- Inchi
- InChI=1S/C30H48O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)26-21(31)16-23-27(4,5)24(33)13-14-28(23,6)25(26)22(32)17-30(20,29)8/h10,19-20,22-24,32-33H,9,11-17H2,1-8H3/t19-,20-,22+,23-,24+,28+,29+,30-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 58.0000
- Molecular Volume
- 359.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3beta,11beta)-3,11-dihydroxylanosta-8,24-dien-7-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3beta,11beta)-3,11-dihydroxylanosta-8,24-dien-7-one
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN026949
Etcm Ingredient
(3beta,11beta)-3,11-dihydroxylanosta-8,24-dien-7-one
Itcmdb Generated
ITX-INGREDIENT-63EAC60D0886ITX-INGREDIENT-78EC6024AA42
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
[C@]1([H])(O[H])C([C@]2([H])[C@@](C([H])([H])[H])(C([C@@]([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])
C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])=C4C(=O)C2([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]
37 Flag
37
C Count
30
N Count
0
O Count
3
P Count
0
S Count
0
Tcm Name
地锦草
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/地锦草/structure/(3beta,11beta)-3,11-dihydroxylanosta-8,24-dien-7-one.mol2
Tcm Name En
Creeping Euphorbia
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
2
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
3
Molecular Weight
456.360
Molecular Volume
359
Molecular Weight
457
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
4
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.940
Quantitative Estimate Of Drug Likeness（Qed）
0.475