IngredientID 43788

Maytenfolic acid

C30H48O4

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Herb: 10Ingredient: 1Target: 15Links: 34

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 43788
Core Entity Id: 86799
Source Entity Count: 1
Preferred Name: Maytenfolic acid
Name En
Pubchem Id: 11784738
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@@]2(C([H])([H])[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]
Molecular Formula: C30H48O4
Molecular Weight: 472.7100
Inchikey: IWVWTVWLRSUYNC-YLOASUEESA-N
Inchi: InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23-,24-,27-,28-,29+,30+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)O
Cas Id
Ob Score: 14.2686
Mol Logp: 6.0603
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.3970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Triptotriterpenicacid A'

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(2S,4S,4Ar,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-4,10-Dihydroxy-2,4A,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(2s,4s,4ar,6ar,6as,6br,8ar,10s,12ar,14bs)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(2s,4s,4ar,6ar,6as,6br,8ar,10s,12ar,14bs)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Abrusgenic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Abrusgenic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Maytenfolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Maytenfolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Triptotriterpenic Acid C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Triptotriterpenic acid A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Triptotriterpenic acid C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Triptotriterpenic acid C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Triptotriterpenic acid a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Triptotriterpenic acid a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Triptotriterpenic acid c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Triptotriterpenic acid c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Triptotriterpenicacid A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

abrusgenicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

triptotriterpenicacid a'

Role

preferred

Source

TCMBank

Preferred

Yes

Name

昆明山海棠

Role

TCM_name

Source

TCMBank

Preferred

Name

相思子;黑蔓;丝棉木;索拉姆;相思藤;雷公藤;昆明山海棠;南投秋海棠

Role

TCM_name

Source

TCMBank

Preferred

Name

雷公藤

Role

TCM_name

Source

TCMBank

Preferred

Name

雷公藤;索拉姆

Role

TCM_name

Source

TCMBank

Preferred

Name

KUN MING SHAN HAI TANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

LEI GONG TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

LEI GONG TENG;SUO LA MU

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIANG SI ZI;HEI MAN;SI MIAN MU;SUO LA MU;XIANG SI TENG;LEI GONG TENG;KUN MING SHAN HAI TANG;NAN TOU QIU HAI TANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Threewingnut

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Common Threewingnut;Prinos-like Salacia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

CoraIhead Piant;Regel Threewingnut ;Winterberry Euonymus;Prinos-like Salacia;Coralhead Plant ;Common Threewingnut;Glaucousback Threewingnut

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Glaucousback Threewingnut

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,22alpha)-3,22-dihydroxyolean-12-en-29-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,22alpha)-3,22-dihydroxyolean-12-en-29-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,22alpha)-3,22-dihydroxyurs-12-en-30-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,22alpha)-3,22-dihydroxyurs-12-en-30-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,22-Dihydroxyolean-12-en-29-oic acid

Role

alias

Source

TCMBank

Preferred

Name

3,22-Dihydroxyolean-12-en-29-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,22-Dihydroxyolean-12-en-29-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,22-Dihydroxyurs-12-en-30-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3,22-Dihydroxyurs-12-en-30-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha,22beta-Dihydroxyoleana-12-ene-29-oic acid

Role

alias

Source

TCMBank

Preferred

Name

3beta,22alpha-dihydroxyolean-12-en-29-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3beta,22alpha-dihydroxyolean-12-en-29-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

808769-54-2

Role

alias

Source

TCMBank

Preferred

Name

84108-17-8

Role

alias

Source

itcmdb_public

Preferred

Name

84108-17-8

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032961770

Role

alias

Source

TCMBank

Preferred

Name

Abrusgenic acid

Role

alias

Source

HERB_v2

Preferred

Name

Abrusgenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132370

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:132370

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132617

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:132617

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL458310

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL458310

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL461696

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL461696

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL482586

Role

alias

Source

TCMBank

Preferred

Name

DTXSID301316671

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301316671

Role

alias

Source

itcmdb_public

Preferred

Name

Maytenfolic acid

Role

alias

Source

HERB_v2

Preferred

Name

Maytenfolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-039-052-646

Role

alias

Source

TCMBank

Preferred

Name

Tripterygate a

Role

alias

Source

HERB_v2

Preferred

Name

Tripterygate a

Role

alias

Source

itcmdb_public

Preferred

Name

Tripterygic acid A

Role

alias

Source

itcmdb_public

Preferred

Name

Tripterygic acid A

Role

alias

Source

HERB_v2

Preferred

Name

Triptotriterpenate C

Role

alias

Source

itcmdb_public

Preferred

Name

Triptotriterpenate C

Role

alias

Source

HERB_v2

Preferred

Name

Triptotriterpenic acid A

Role

alias

Source

HERB_v2

Preferred

Name

Triptotriterpenic acid A

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-30-oic acid, 3,22-dihydroxy-, (3beta,22alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-30-oic acid, 3,22-dihydroxy-, (3beta,22alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

ZINC36435563

Role

alias

Source

TCMBank

Preferred

Name

triptotriterpenicacid a

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Triptotriterpenicacid A'(2S,4S,4Ar,6Ar,6As,6Br,8Ar,10S,12Ar,14Bs)-4,10-Dihydroxy-2,4A,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-2-Carboxylic AcidAbrusgenic AcidTriptotriterpenic Acid CTriptotriterpenic acid ATriptotriterpenicacid Aabrusgenicacid昆明山海棠相思子;黑蔓;丝棉木;索拉姆;相思藤;雷公藤;昆明山海棠;南投秋海棠雷公藤雷公藤;索拉姆KUN MING SHAN HAI TANGLEI GONG TENGLEI GONG TENG;SUO LA MUXIANG SI ZI;HEI MAN;SI MIAN MU;SUO LA MU;XIANG SI TENG;LEI GONG TENG;KUN MING SHAN HAI TANG;NAN TOU QIU HAI TANGCommon ThreewingnutCommon Threewingnut;Prinos-like SalaciaCoraIhead Piant;Regel Threewingnut ;Winterberry Euonymus;Prinos-like Salacia;Coralhead Plant ;Common Threewingnut;Glaucousback ThreewingnutGlaucousback Threewingnut(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid(3beta,22alpha)-3,22-dihydroxyolean-12-en-29-oic acid(3beta,22alpha)-3,22-dihydroxyurs-12-en-30-oic acid3,22-Dihydroxyolean-12-en-29-oic acid3,22-Dihydroxyurs-12-en-30-oic acid3alpha,22beta-Dihydroxyoleana-12-ene-29-oic acid3beta,22alpha-dihydroxyolean-12-en-29-oic acid808769-54-284108-17-8AKOS032961770CHEBI:132370CHEBI:132617CHEMBL458310CHEMBL461696CHEMBL482586DTXSID301316671MolPort-039-052-646Tripterygate aTripterygic acid ATriptotriterpenate CUrs-12-en-30-oic acid, 3,22-dihydroxy-, (3beta,22alpha)-ZINC36435563

Cross References

Trusted external identifiers retained for this final record.

Cas

123914-32-9

Herb

HBIN006748HBIN008065HBIN014259HBIN034584HBIN047195HBIN047196HBIN047198

Npass

NPC227467NPC7260

Tcmid

2200622007220092608027321543215635361

Tcmsp

MOL003193MOL003204MOL003251MOL003253

Sym Map

SMIT05315SMIT05321SMIT05358SMIT14106SMIT18083SMIT18084SMIT18086SMIT19026SMIT19531SMIT19533

Tcm Id

19407203622789344345

Pub Chem

117847381277071293166581300722159420321672627525756291895431

Tcmbank

TCMBANKIN006825TCMBANKIN012782TCMBANKIN041715TCMBANKIN051104TCMBANKIN051105TCMBANKIN054959TCMBANKIN059539

Etcm Ingredient

(2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acidAbrusgenic acidTriptotriterpenic acid ATriptotriterpenic acid A'‡Triptotriterpenic acid C

Itcmdb Generated

ITX-INGREDIENT-192817869677ITX-INGREDIENT-202E73484D3FITX-INGREDIENT-29DAF7C300E2ITX-INGREDIENT-2A731C4590FCITX-INGREDIENT-582F2193958AITX-INGREDIENT-622E976C5806ITX-INGREDIENT-640AD66E8971ITX-INGREDIENT-66554B88C3C6ITX-INGREDIENT-79BB3D6BA8A8ITX-INGREDIENT-9E08BAC828DCITX-INGREDIENT-C3AA4F0EA830ITX-INGREDIENT-C6C20B52F005ITX-INGREDIENT-DF39AD634422

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23-,24-,27-,28-,29+,30+/m0/s1InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)17-23(32)29(7)18(19(30)16-25)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,29)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29-,30-/m0/s1InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1

Mol Wt

472.7100000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])(C([H])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@@]2(C([H])([H])[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]CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)CCC1(CCC2(CC(C3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)O)C(=O)O)CO([H])[C@@]1([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]2([H])[C@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])[C@@]([H])(C(O[H])=O)[C@]2([H])C([H])([H])[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])C1(C([H])([H])[H])C([H])([H])[H]O([H])[C@]1([H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]2([H])[C@@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])[C@@](C([H])([H])[H])(C(O[H])=O)C2([H])[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])C1(C([H])([H])[H])C([H])([H])[H]

Mol Log P

6.0603000000000086.2044000000000076.204400000000009

Version

v1v1,v2

In Ch Ikey

IWVWTVWLRSUYNC-YLOASUEESA-NJTBGJQZJEYVBJZ-YLXTXNMFSA-NLEXAHJRIYUVAFU-RWYBBLOMSA-N

Ob Score

14.2685552114.26916.931678; 28.914121; 14.268555; 17.1953117.19517.1953096117.1953128.91428.91412139

Suppress

Tcm Name

昆明山海棠相思子;黑蔓;丝棉木;索拉姆;相思藤;雷公藤;昆明山海棠;南投秋海棠雷公藤雷公藤;索拉姆

Tcm Name2

KUN MING SHAN HAI TANGLEI GONG TENGLEI GONG TENG;SUO LA MUXIANG SI ZI;HEI MAN;SI MIAN MU;SUO LA MU;XIANG SI TENG;LEI GONG TENG;KUN MING SHAN HAI TANG;NAN TOU QIU HAI TANG

Mol2 Path

/TCM_database/2003_3d_all/17.mol2/TCM_database/2003_3d_all/8658.mol2/TCM_database/2003_3d_all/8660.mol2/TCM_database/2007_3d_all/22023.mol2

Reference

1207, 13002660, 125, 4378903, 905. ‡Note: see compound 22022.

Num Hdonors

Tcm Name En

Common ThreewingnutCommon Threewingnut;Prinos-like SalaciaCoraIhead Piant;Regel Threewingnut ;Winterberry Euonymus;Prinos-like Salacia;Coralhead Plant ;Common Threewingnut;Glaucousback ThreewingnutGlaucousback Threewingnut

Drug Likeness

0.3970.405

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@@H](C[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O

Molecule Weight

472.78

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)CCC1(CCC2(CC(C3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)O)C(=O)O)CCC1C(CC(C2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)O

Herb Alias Names

Triptotriterpenic acid AMaytenfolic acid84108-17-83beta,22alpha-dihydroxyolean-12-en-29-oic acidCHEMBL4583103,22-Dihydroxyolean-12-en-29-oic acid(3beta,22alpha)-3,22-dihydroxyolean-12-en-29-oic acidCHEBI:132370DTXSID301316671

Molecular Weight

472.360

Molecular Weight

472.7 g/mol

Molecule Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Molecular Formula

C30H48O4

Num Rotatable Bonds

Link Ingredient Id

5315.05358.0

Fda Maximum Daily Dose (Fdamdd)

0.7110.9520.9780.9920.997

Quantitative Estimate Of Drug Likeness（Qed）

0.3970.405