IngredientID 32

21302-79-4

C30H46O5

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: 6Ingredient: 1Target: 5Links: 13

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32
Core Entity Id: 350
Source Entity Count: 1
Preferred Name: 21302-79-4
Name En
Pubchem Id: 10096940
Smiles Canonical: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
Molecular Formula: C30H46O5
Molecular Weight: 486.6930
Inchikey: WLCHQSHZHFLMJH-VILVJDKQSA-N
Inchi: InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O
Cas Id: 21302-79-4
Ob Score: 33.4118
Mol Logp: 6.0101
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.4250
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

21302-79-4

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

21302-79-4

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

21302-79-4

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

21302-79-4

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

21302-79-4

Role

preferred

Source

TCMBank

Preferred

Yes

Name

21302-79-4

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ceanothic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ceanothic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ceanothic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ceanothic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

酸枣仁

Role

TCM_name

Source

TCMBank

Preferred

Name

SUAN ZAO REN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spine Date Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2R,5S,8R,14R,15R,16S)-16-HYDROXY-1,2,14,17,17-PENTAMETHYL-8-(PROP-1-EN-2-YL)PENTACYCLO[11.7.0.0(2),(1)?.0?,?.0(1)?,(1)?]ICOSANE-5,15-DICARBOXYLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

2.ALPHA.-CARBOXY-3.BETA.-HYDROXY-A(1)-NORLUP-20(29)-EN-28-OIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

2.ALPHA.-CARBOXY-3.BETA.-HYDROXY-A(1)-NORLUP-20(29)-EN-28-OIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

21302-79-4

Role

alias

Source

itcmdb_public

Preferred

Name

21302-79-4

Role

alias

Source

HERB_v2

Preferred

Name

38P86ZU018

Role

alias

Source

HERB_v2

Preferred

Name

38P86ZU018

Role

alias

Source

itcmdb_public

Preferred

Name

A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)-

Role

alias

Source

TCMBank

Preferred

Name

A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

ACon0_000328

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000054

Role

alias

Source

TCMBank

Preferred

Name

CEANOTHIC ACID [MI]

Role

alias

Source

HERB_v2

Preferred

Name

CEANOTHIC ACID [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL491069

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL491069

Role

alias

Source

HERB_v2

Preferred

Name

Ceanothic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Ceanothic acid

Role

alias

Source

HERB_v2

Preferred

Name

Emmolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Emmolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000866

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-741-019

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168838-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00168838-03_C30H46O5_(1R,2S,5aR,5bR,7aS,10R,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

NP-002508

Role

alias

Source

TCMBank

Preferred

Name

UNII-38P86ZU018

Role

alias

Source

HERB_v2

Preferred

Name

UNII-38P86ZU018

Role

alias

Source

itcmdb_public

Preferred

Name

ceanothicacid

Role

alias

Source

TCMBank

Preferred

Name

Epiceanothic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Epiceanothic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

epiceanothic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50334098

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1644817

Role

alias

Source

HERB_v2

Preferred

Name

hydroxy-isopropenyl-pentamethyl-[?]dicarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Ceanothic Acid酸枣仁SUAN ZAO RENSpine Date Seed(1R,2R,5S,8R,14R,15R,16S)-16-HYDROXY-1,2,14,17,17-PENTAMETHYL-8-(PROP-1-EN-2-YL)PENTACYCLO[11.7.0.0(2),(1)?.0?,?.0(1)?,(1)?]ICOSANE-5,15-DICARBOXYLIC ACID(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid2.ALPHA.-CARBOXY-3.BETA.-HYDROXY-A(1)-NORLUP-20(29)-EN-28-OIC ACID38P86ZU018A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)-ACon0_000328ACon1_000054CEANOTHIC ACID [MI]CHEMBL491069Emmolic acidMEGxp0_000866MolPort-001-741-019NCGC00168838-01NCGC00168838-03_C30H46O5_(1R,2S,5aR,5bR,7aS,10R,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acidNP-002508UNII-38P86ZU018ceanothicacidEpiceanothic Acid(1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid(1S,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acidBDBM50334098CHEMBL1644817hydroxy-isopropenyl-pentamethyl-[?]dicarboxylic acid

Cross References

Trusted external identifiers retained for this final record.

Cas

21302-79-4

Herb

HBIN003526HBIN019995HBIN025318

Npass

NPC211162NPC240528NPC183374

Tcmid

23528334534925

Tcmsp

MOL001521MOL008034

Sym Map

SMIT00111SMIT02569SMIT09370SMIT23798

Tcm Id

5837

Pub Chem

100969401335562411461580601547017581613524458863057854923631167

Tcmbank

TCMBANKIN013261TCMBANKIN022606TCMBANKIN055377TCMBANKIN016711

Etcm Ingredient

21302-79-4Epiceanothic acid

Itcmdb Generated

ITX-INGREDIENT-727A3FA89BD2ITX-INGREDIENT-FEC7B6F77A41ITX-INGREDIENT-3760A2B8DE6CITX-INGREDIENT-7504458CD6F4

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1

Mol Wt

486.6930000000002

Cas Id

21302-79-4

Smiles

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O[C@]1([H])(C(=O)O[H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])C([H])([H])C3([H])[H])[C@ @]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]

Mol Log P

6.010100000000007

Version

v1,v2

In Ch Ikey

WLCHQSHZHFLMJH-VILVJDKQSA-N

Ob Score

33.4118097633.4118133.41273.52273.5224549673.522455

Suppress

Tcm Name

酸枣仁

Tcm Name2

SUAN ZAO REN

Mol2 Path

/TCM_database/2003_3d_all/1269.mol2

Reference

Num Hdonors

Tcm Name En

Spine Date Seed

Drug Likeness

0.425

Num Hacceptors

Isomeric Smiles

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O

Molecule Weight

486.76

Canonical Smiles

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O

Herb Alias Names

Ceanothic acidEmmolic acid38P86ZU018CEANOTHIC ACID [MI]CHEMBL491069(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acidUNII-38P86ZU0182.ALPHA.-CARBOXY-3.BETA.-HYDROXY-A(1)-NORLUP-20(29)-EN-28-OIC ACIDA(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2alpha,3beta)-

Molecular Weight

486.330

Molecular Weight

486.68

Molecule Formula

C30H46O5

Molecular Formula

C30H46O5

Molecular Formula

C30H46O5

Molecular Formula

C30H46O5

Num Rotatable Bonds

Link Ingredient Id

111.0

Fda Maximum Daily Dose (Fdamdd)

0.768

Quantitative Estimate Of Drug Likeness（Qed）

0.425