ITCMDBv1
IngredientID 47976

(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-14-oxogermacra-1(10),4,11(13)-trien-12-oic aci

C23H30O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 8Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
47976
Core Entity Id
90987
Source Entity Count
1
Preferred Name
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-14-oxogermacra-1(10),4,11(13)-trien-12-oic aci
Name En
Pubchem Id
162828809
Smiles Canonical
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CC=O)[C@H](OCC)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
Molecular Formula
C23H30O7
Molecular Weight
418.0000
Inchikey
FOXLJFASCXKBPY-JOKBNESASA-N
Inchi
InChI=1S/C23H30O7/c1-5-14(3)22(26)30-21-19-15(4)23(27)29-18(19)12-16(13-25)8-7-9-17(10-11-24)20(21)28-6-2/h5,9,11-12,18-21,25H,4,6-8,10,13H2,1-3H3/b14-5-,16-12-,17-9-/t18-,19+,20+,21+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.0000
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
99.0000
Molecular Volume
295.0000
Alogp
3.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-14-oxogermacra-1(10),4,11(13)-trien-12-oic aci
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-14-oxogermacra-1(10),4,11(13)-trien-12-oic aci
Role
preferred
Source
TCMBank
Preferred
Yes
Name
豨莶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
豨莶 Siegesbeckia orientalis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siegesbeckia herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

豨莶草豨莶 Siegesbeckia orientalisSiegesbeckia herb15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN026900
Etcm Ingredient
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-14-oxogermacra-1(10),4,11(13)-trien-12-oic aci
Itcmdb Generated
ITX-INGREDIENT-208C8C9BAB91ITX-INGREDIENT-688F9FC6D65F

Attributes

Merged source attributes and domain-specific metadata.

Alog P
3
Smiles
C1([H])([H])\C(\C([H])([H])O[H])=C([H])\[C@]2([H])[C@]([H])(C(=C([H])[H])C(=O)O2)[C@]([H])(OC(=O)\C(=C([H])/C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(OC([H])([H])C([H])([H])[H])\C(\C([H])([H])C([H])=O )=C([H])/C1([H])[H]
37 Flag
37
C Count
23
N Count
0
O Count
7
P Count
0
S Count
0
Tcm Name
豨莶草
Tcm Name2
豨莶 Siegesbeckia orientalis
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/豨莶 Siegesbeckia orientalis/structure/3D/(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-14-oxogermacra-1(10),4,11(13)-trien-12-oic aci.mol2
Tcm Name En
Siegesbeckia herb
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Num H Donors
1
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Num H Acceptors
7
Molecular Weight
418.200
Molecular Volume
295
Molecular Weight
418
Molecular Formula
C23H30O7
Molecular Formula
C23H30O7
Num Rotatable Bonds
8
Molecular Polar Surface Area
99
Fda Maximum Daily Dose (Fdamdd)
0.304
Quantitative Estimate Of Drug Likeness（Qed）
0.294