Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41942
- Core Entity Id
- 84953
- Source Entity Count
- 1
- Preferred Name
- 3,19-dihydroxy-ent-labda-8(17),12-dien-16,15-olide
- Name En
- Pubchem Id
- 162669031
- Smiles Canonical
- C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/CCOC1=O
- Molecular Formula
- C20H30O4
- Molecular Weight
- 334.0000
- Inchikey
- VFAUHRWHZPEKBY-ORTKAQMXSA-N
- Inchi
- InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,15-17,21-22H,1,4,6-12H2,2-3H3/b14-5-/t15-,16+,17-,19+,20+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 67.0000
- Molecular Volume
- 244.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,19-dihydroxy-ent-labda-8(17),12-dien-16,15-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,19-dihydroxy-ent-labda-8(17),12-dien-16,15-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穿心莲Andrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006253
Etcm Ingredient
3,19-dihydroxy-ent-labda-8(17),12-dien-16,15-olide
Itcmdb Generated
ITX-INGREDIENT-14B3A444409CITX-INGREDIENT-76CB1EBBCEFC
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])O2)/C2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@]1([H]
)O[H]
37 Flag
37
C Count
20
N Count
0
O Count
4
P Count
0
S Count
0
Tcm Name
穿心莲
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/3,19-dihydroxy-ent-labda-8(17),12-dien-16,15-olide.mol2
Tcm Name En
Andrographis paniculata
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
4
Molecular Weight
334.210
Molecular Volume
244
Molecular Weight
334
Molecular Formula
C20H30O4
Molecular Formula
C20H30O4
Num Rotatable Bonds
3
Molecular Polar Surface Area
67
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.615