IngredientID 30001

Pinicolic acid

C30H46O3

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30001
Core Entity Id: 36531
Source Entity Count: 1
Preferred Name: Pinicolic acid
Name En
Pubchem Id: 11854305
Smiles Canonical: C1(=O)C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H] )C2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C1(C([H])([H])[H])C([H])([H])[H]
Molecular Formula: C30H46O3
Molecular Weight: 454.6950
Inchikey: XLPAINGDLCDYQV-GHRFVABYSA-N
Inchi: InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20?,21?,24?,28-,29+,30-/m1/s1
Isomeric Smiles: CC(=CCCC(C1CC[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C
Cas Id
Ob Score
Mol Logp: 7.7520
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 5
Drug Likeness: 0.4320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Pinicolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pinicolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pinicolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pinicolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

茯苓

Role

TCM_name

Source

TCMBank

Preferred

Name

FU LING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Indian Bread

Role

TCM_name_en

Source

TCMBank

Preferred

Name

28282-25-9

Role

alias

Source

HERB_v2

Preferred

Name

28282-25-9

Role

alias

Source

itcmdb_public

Preferred

Name

6-methyl-2-[(10S,13S,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

6-methyl-2-[(10S,13S,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14930689

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL14930689

Role

alias

Source

itcmdb_public

Preferred

Name

beta-Elemonic acid

Role

alias

Source

HERB_v2

Preferred

Name

beta-Elemonic acid

Role

alias

Source

itcmdb_public

Preferred

Name

pinicolic acid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

茯苓FU LINGIndian Bread28282-25-96-methyl-2-[(10S,13S,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acidSCHEMBL14930689beta-Elemonic acid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039963

Npass

NPC22708

Tcmid

31814

Tcm Id

1726

Pub Chem

11854305

Tcmbank

TCMBANKIN000772TCMBANKIN058884

Etcm Ingredient

Pinicolic acid

Itcmdb Generated

ITX-INGREDIENT-78B0955466F9ITX-INGREDIENT-868ED64B231B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20?,21?,24?,28-,29+,30-/m1/s1

Mol Wt

454.6950000000003

Smiles

C1(=O)C([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H] )C2([H])[H])[C@@]23C([H])([H])[H])=C3C([H])([H])C4([H])[H])[C@@]4([H])C1(C([H])([H])[H])C([H])([H])[H]CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C

Mol Log P

7.752000000000009

In Ch Ikey

XLPAINGDLCDYQV-GHRFVABYSA-N

Tcm Name

茯苓

Tcm Name2

FU LING

Mol2 Path

/TCM_database/2003_3d_all/6900.mol2

Reference

Num Hdonors

Tcm Name En

Indian Bread

Drug Likeness

0.432

Num Hacceptors

Isomeric Smiles

CC(=CCCC(C1CC[C@]2([C@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C

Canonical Smiles

CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C

Herb Alias Names

beta-Elemonic acid28282-25-9SCHEMBL149306896-methyl-2-[(10S,13S,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

Molecular Weight

454.340

Molecular Weight

454.7 g/mol

Molecular Formula

C30H46O3

Molecular Formula

C30H46O3

Molecular Formula

C30H46O3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.326

Quantitative Estimate Of Drug Likeness（Qed）

0.432