IngredientID 40013

(1s,4as,10ar)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C20H26O4

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Herb: 2Ingredient: 1Target: 15Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 40013
Core Entity Id: 79020
Source Entity Count: 1
Preferred Name: (1s,4as,10ar)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Name En
Pubchem Id: 10381980
Smiles Canonical: CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCCC3(C)C(=O)O)C
Molecular Formula: C20H26O4
Molecular Weight: 330.4240
Inchikey: REEKIKKEQHNJQO-XPGWFJOJSA-N
Inchi: InChI=1S/C20H26O4/c1-11(2)13-10-14(21)16-12(17(13)22)6-7-15-19(16,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9H2,1-4H3,(H,23,24)/t15-,19+,20+/m1/s1
Isomeric Smiles: CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C
Cas Id
Ob Score: 29.0770
Mol Logp: 3.7083
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.7840
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(1S,4As,10Ar)-7-Isopropyl-1,4A-Dimethyl-5,8-Dioxo-2,3,4,9,10,10A-Hexahydrophenanthrene-1-Carboxylic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(1S,4aS,10aR)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(1S,4aS,10aR)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1s,4as,10ar)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(1s,4as,10ar)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(1S,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(1S,4aS,10aR)-7-isopropyl-5,8-diketo-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(1S,4aS,10aR)-1,4a-dimethyl-5,8-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid(1S,4aS,10aR)-7-isopropyl-5,8-diketo-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN003263

Tcmid

35351

Tcmsp

MOL002592

Sym Map

SMIT04805

Pub Chem

10381980

Tcmbank

TCMBANKIN036622

Etcm Ingredient

(1S,4aS,10aR)-7-isopropyl-1,4a-dimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Itcmdb Generated

ITX-INGREDIENT-698BF32C8BEE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H26O4/c1-11(2)13-10-14(21)16-12(17(13)22)6-7-15-19(16,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9H2,1-4H3,(H,23,24)/t15-,19+,20+/m1/s1

Mol Wt

330.424

Mol Log P

3.708300000000002

Version

v1,v2

In Ch Ikey

REEKIKKEQHNJQO-XPGWFJOJSA-N

Ob Score

29.07729.07702729.07702702

Suppress

Num Hdonors

Drug Likeness

0.784

Num Hacceptors

Isomeric Smiles

CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C

Molecule Weight

330.46

Canonical Smiles

CC(C)C1=CC(=O)C2=C(C1=O)CCC3C2(CCCC3(C)C(=O)O)C

Molecular Weight

330.180

Molecular Weight

330.46

Molecular Formula

C20H26O4

Molecular Formula

C20H26O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.921

Quantitative Estimate Of Drug Likeness（Qed）

0.703