ITCMDBv1
IngredientID 47623

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

C24H34O8

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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
47623
Core Entity Id
90634
Source Entity Count
1
Preferred Name
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-13-methoxy-14-oxogermacra-1(10),4-dien-12-oic
Name En
Pubchem Id
162828764
Smiles Canonical
C/C=C(/C)C(=O)O[C@H]1[C@H]2[C@H](COC)C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CC=O)[C@@H]1OCC
Molecular Formula
C24H34O8
Molecular Weight
451.0000
Inchikey
NJQVUIABNWJBLO-FUHZTOIGSA-N
Inchi
InChI=1S/C24H34O8/c1-5-15(3)23(27)32-22-20-18(14-29-4)24(28)31-19(20)12-16(13-26)8-7-9-17(10-11-25)21(22)30-6-2/h5,9,11-12,18-22,26H,6-8,10,13-14H2,1-4H3/b15-5-,16-12-,17-9-/t18-,19+,20-,21-,22-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.0000
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
10
Drug Likeness
Polar Surface Area
108.0000
Molecular Volume
318.0000
Alogp
2.0000

Names

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

Name
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-13-methoxy-14-oxogermacra-1(10),4-dien-12-oic
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-13-methoxy-14-oxogermacra-1(10),4-dien-12-oic
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
TCMBANKIN025741
Etcm Ingredient
(1(10)E,4Z)-8beta-(Angeloyloxy)-9alpha-ethoxy-6alpha,15-dihydroxy-13-methoxy-14-oxogermacra-1(10),4-dien-12-oic
Itcmdb Generated
ITX-INGREDIENT-889FE1D72EFCITX-INGREDIENT-8F11D6705589

Attributes

Merged source attributes and domain-specific metadata.

Alog P
2
Smiles
C1([H])([H])\C(\C([H])([H])O[H])=C([H])\[C@@]([H])(OC(=O)[C@@]2([H])C([H])([H])OC([H])([H])[H])[C@@]2([H])[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
24
N Count
0
O Count
8
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-13-methoxy-14-oxogermacra-1(10),4-dien-12-oic .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
8
Molecular Weight
450.230
Molecular Volume
318
Molecular Weight
451
Molecular Formula
C24H34O8
Molecular Formula
C24H34O8
Num Rotatable Bonds
10
Molecular Polar Surface Area
108
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.247