Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49019
- Core Entity Id
- 92030
- Source Entity Count
- 1
- Preferred Name
- 7beta,16beta,17-trihydroxy-ent-kauran-6alpha,19-olide
- Name En
- Pubchem Id
- 101482219
- Smiles Canonical
- C[C@]12CCC[C@@]3(C)C(=O)O[C@@H]([C@H](O)[C@@]45C[C@@H](CC[C@@H]14)[C@](O)(CO)C5)[C@@H]23
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.0000
- Inchikey
- ZYXMLFBHDMOYPT-WMKIEZIESA-N
- Inchi
- InChI=1S/C20H30O5/c1-17-6-3-7-18(2)14(17)13(25-16(18)23)15(22)19-8-11(4-5-12(17)19)20(24,9-19)10-21/h11-15,21-22,24H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,17+,18-,19-,20-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.0000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 87.0000
- Molecular Volume
- 245.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7beta,16beta,17-trihydroxy-ent-kauran-6alpha,19-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7beta,16beta,17-trihydroxy-ent-kauran-6alpha,19-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030221
Etcm Ingredient
7beta,16beta,17-trihydroxy-ent-kauran-6alpha,19-olide
Itcmdb Generated
ITX-INGREDIENT-5948D5DD8D0AITX-INGREDIENT-80F384897AC9
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
Smiles
C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])([C@@]([H])(OC3=O)[C@]([H])(O[H])[C@@]4(C([H])([H])[C@]([H])([C@@](C([H])([H])O[H])(O[H])C4([H])[H])C([H])([H])C5([H])[H])[C@]25[H])[C@@]3(C([H])([
H])[H])C1([H])[H]
37 Flag
37
C Count
20
N Count
0
O Count
5
P Count
0
S Count
0
Tcm Name
牵牛子
Tcm Name2
Pharbitis ni1
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/牵牛子/Pharbitis ni1/structure/7beta,16beta,17-trihydroxy-ent-kauran-6alpha,19-olide.mol2
Tcm Name En
Pharbitis seed
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Num H Donors
3
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Num H Acceptors
5
Molecular Weight
350.210
Molecular Volume
245
Molecular Weight
350
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
1
Molecular Polar Surface Area
87
Fda Maximum Daily Dose (Fdamdd)
0.281
Quantitative Estimate Of Drug Likeness（Qed）
0.626