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
- 43319
- Core Entity Id
- 86330
- Source Entity Count
- 1
- Preferred Name
- 16alpha-hydroxy-17-acetoxy-ent- kauran-19-oic acid
- Name En
- Pubchem Id
- 162974973
- Smiles Canonical
- CC(=O)OC[C@@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
- Molecular Formula
- C22H34O5
- Molecular Weight
- 379.0000
- Inchikey
- JLYYLRJNDUJLOW-MZFQVPLLSA-N
- Inchi
- InChI=1S/C22H34O5/c1-14(23)27-13-22(26)12-21-10-7-16-19(2,17(21)6-5-15(22)11-21)8-4-9-20(16,3)18(24)25/h15-17,26H,4-13H2,1-3H3,(H,24,25)/t15-,16+,17+,19-,20-,21+,22+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 84.0000
- Molecular Volume
- 268.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16alpha-hydroxy-17-acetoxy-ent- kauran-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16alpha-hydroxy-17-acetoxy-ent- kauran-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN011083
Etcm Ingredient
16alpha-hydroxy-17-acetoxy-ent- kauran-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-24FBFE9CA7A6ITX-INGREDIENT-251AB4B071C9
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]2([H])[C@]3(C([H])([H])[C@]([H])([C@@](O[H])(C([H])([H])OC(C([H])([H])[H])=O)C3([H])[H])C([H])([H])C2([H])[H])C([H])([H])C4([H])[H])[C@@]4([H])[C@@](C
(O[H])=O)(C([H])([H])[H])C1([H])[H]
37 Flag
37
C Count
22
N Count
0
O Count
5
P Count
0
S Count
0
Tcm Name
旋覆花
Tcm Name2
Inula japonica
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/旋覆花/Inula japonica/structure/16alpha-hydroxy-17-acetoxy-ent- kauran-19-oic acid.mol2
Tcm Name En
XUAN FU HUA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Num H Donors
2
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Num H Acceptors
5
Molecular Weight
378.240
Molecular Volume
268
Molecular Weight
379
Molecular Formula
C22H34O5
Molecular Formula
C22H34O5
Num Rotatable Bonds
4
Molecular Polar Surface Area
84
Fda Maximum Daily Dose (Fdamdd)
0.598
Quantitative Estimate Of Drug Likeness（Qed）
0.730