IngredientID 21026

(+)-hardwickiicacid

C20H28O3

Relationship Network

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

Click a node to open it in a new tab

Herb: 2Ingredient: 1Target: 1Links: 4

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21026
Core Entity Id: 26556
Source Entity Count: 1
Preferred Name: (+)-hardwickiicacid
Name En
Pubchem Id: 161454
Smiles Canonical: CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C
Molecular Formula: C20H28O3
Molecular Weight: 316.4410
Inchikey: HHWOKJDCJVESIF-GIPAHHNCSA-N
Inchi: InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C
Cas Id
Ob Score
Mol Logp: 5.0757
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 4
Drug Likeness: 0.8430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-Hardwickiic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-Hardwickiic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-hardwickiicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-hardwickiicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

假连翘叶

Role

TCM_name

Source

TCMBank

Preferred

Name

JIA LIAN QIAO YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Creeping Skyflower Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

1-Naphthalenecarboxylic acid, 5-(2-(3-furanyl)ethyl)-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aS-(4aalpha,5alpha,6beta,8abeta))-

Role

alias

Source

itcmdb_public

Preferred

Name

1-Naphthalenecarboxylic acid, 5-(2-(3-furanyl)ethyl)-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aS-(4aalpha,5alpha,6beta,8abeta))-

Role

alias

Source

HERB_v2

Preferred

Name

24470-47-1

Role

alias

Source

itcmdb_public

Preferred

Name

24470-47-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL319344

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL319344

Role

alias

Source

itcmdb_public

Preferred

Name

Hardwickic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Hardwickic acid

Role

alias

Source

HERB_v2

Preferred

Name

Hardwickiic acid

Role

alias

Source

HERB_v2

Preferred

Name

Hardwickiic acid

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Hardwickiic acid假连翘叶JIA LIAN QIAO YECreeping Skyflower Leaf(4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid1-Naphthalenecarboxylic acid, 5-(2-(3-furanyl)ethyl)-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aS-(4aalpha,5alpha,6beta,8abeta))-24470-47-1CHEMBL319344Hardwickic acidHardwickiic acid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028797

Npass

NPC112706

Tcmid

9229

Pub Chem

161454

Tcmbank

TCMBANKIN020569TCMBANKIN024158

Etcm Ingredient

(+)-Hardwickiic acid

Itcmdb Generated

ITX-INGREDIENT-47981A711DDCITX-INGREDIENT-B93FE740F936

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19+,20+/m0/s1

Mol Wt

316.441

Smiles

CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C

Mol Log P

5.075700000000005

In Ch Ikey

HHWOKJDCJVESIF-GIPAHHNCSA-N

Tcm Name

假连翘叶

Tcm Name2

JIA LIAN QIAO YE

Mol2 Path

/TCM_database/2007_3d_all/09230.mol2

Reference

4050

Num Hdonors

Tcm Name En

Creeping Skyflower Leaf

Drug Likeness

0.843

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)C

Canonical Smiles

CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C

Herb Alias Names

Hardwickic acid24470-47-1Hardwickiic acidCHEMBL319344(4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid1-Naphthalenecarboxylic acid, 5-(2-(3-furanyl)ethyl)-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethyl-, (4aS-(4aalpha,5alpha,6beta,8abeta))-

Molecular Weight

316.200

Molecular Weight

316.4 g/mol

Molecular Formula

C20H28O3

Molecular Formula

C20H28O3

Molecular Formula

C20H28O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.799

Quantitative Estimate Of Drug Likeness（Qed）

0.843