IngredientID 2555

(2r,3r,4s,6r)-6-methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone

C29H46O4

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2555
Core Entity Id: 6027
Source Entity Count: 1
Preferred Name: (2r,3r,4s,6r)-6-methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone
Name En
Pubchem Id: 91455395
Smiles Canonical: CC(C)C(=O)C1C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC
Molecular Formula: C29H46O4
Molecular Weight: 458.6830
Inchikey: QVUJYADKXQKJHK-BZLDTDGYSA-N
Inchi: InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3/t23-,24+,28+,29+/m0/s1
Isomeric Smiles: CC(C)C(=O)[C@@H]1C(=O)[C@](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC
Cas Id
Ob Score
Mol Logp: 7.0414
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 10
Drug Likeness: 0.2000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(2R,3R,4S,6R)-6-Methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2R,3R,4S,6R)-6-Methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2r,3r,4s,6r)-6-methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2r,3r,4s,6r)-6-methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

贯叶连翘

Role

TCM_name

Source

TCMBank

Preferred

Name

GUAN YE LIAN QIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common St.John’swort

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

贯叶连翘GUAN YE LIAN QIAOCommon St.John’swort

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006442

Tcmid

13868

Pub Chem

91455395

Tcmbank

TCMBANKIN047716

Etcm Ingredient

(2R,3R,4S,6R)-6-Methoxycarbonyl-3-methyl-4,6-di(3-methyl-2-butenyl)-2-(2-methyl-1-oxopropyl)-3-(4-methyl-3-pentenyl)cyclohexanone

Itcmdb Generated

ITX-INGREDIENT-10A62B275A41

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C29H46O4/c1-19(2)12-11-16-28(9)23(14-13-20(3)4)18-29(27(32)33-10,17-15-21(5)6)26(31)24(28)25(30)22(7)8/h12-13,15,22-24H,11,14,16-18H2,1-10H3/t23-,24+,28+,29+/m0/s1

Mol Wt

458.6830000000003

Mol Log P

7.041400000000008

In Ch Ikey

QVUJYADKXQKJHK-BZLDTDGYSA-N

Tcm Name

贯叶连翘

Tcm Name2

GUAN YE LIAN QIAO

Mol2 Path

/TCM_database/2007_3d_all/13875.mol2

Reference

3032

Num Hdonors

Tcm Name En

Common St.John’swort

Drug Likeness

0.2

Num Hacceptors

Isomeric Smiles

CC(C)C(=O)[C@@H]1C(=O)[C@](C[C@@H]([C@@]1(C)CCC=C(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC

Canonical Smiles

CC(C)C(=O)C1C(=O)C(CC(C1(C)CCC=C(C)C)CC=C(C)C)(CC=C(C)C)C(=O)OC

Molecular Weight

458.340

Molecular Weight

458.7 g/mol

Molecular Formula

C29H46O4

Molecular Formula

C29H46O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.200