Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42758
- Core Entity Id
- 85769
- Source Entity Count
- 1
- Preferred Name
- usrolic acid lactone
- Name En
- Pubchem Id
- 21606663
- Smiles Canonical
- C[C@H]1[C@H](C)CC[C@@]23CC[C@]4(C)[C@@](C=C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)(OC2=O)[C@H]13
- Molecular Formula
- C30H46O3
- Molecular Weight
- 455.0000
- Inchikey
- UVBLDLGZDSGCSN-RUOWOPRNSA-N
- Inchi
- InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 47.0000
- Molecular Volume
- 347.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
usrolic acid lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
usrolic acid lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009110
Etcm Ingredient
usrolic acid lactone
Itcmdb Generated
ITX-INGREDIENT-70BE376541A2ITX-INGREDIENT-A811A0C60BDC
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
[C@@]1([H])(C([C@]2([C@@](C([H])([H])[H])([C@@]([H])(C([H])=C([H])[C@](OC3=O)([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34C([H])([H])C5([H])[H])[C@@]56C([H
])([H])[H])[C@@]6(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])[H])(C([H])([H])[H])C([H])([H])[H])O[H]
37 Flag
37
C Count
30
N Count
0
O Count
3
P Count
0
S Count
0
Tcm Name
枇杷叶
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/枇杷叶/structure/usrolic acid lactone.mol2
Tcm Name En
PI PA YE
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Num H Donors
1
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Num H Acceptors
3
Molecular Weight
454.340
Molecular Volume
347
Molecular Weight
455
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
0
Molecular Polar Surface Area
47
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.334