IngredientID 13088

Bryonolic acid

C30H48O3

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Herb: 7Ingredient: 1Target: 3Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13088
Core Entity Id: 17718
Source Entity Count: 1
Preferred Name: Bryonolic acid
Name En
Pubchem Id: 10253568
Smiles Canonical: C1([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])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3 ([H])[H])[C@]34C([H])([H])[H])=C4C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1(O[H])[H]
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: BHVJSLPLFOAMEV-UHIFYLTQSA-N
Inchi: InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O
Cas Id: 24480-44-2
Ob Score: 16.8818
Mol Logp: 7.3777
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.4050
Polar Surface Area: 58.0000
Molecular Volume: 348.0000
Alogp: 7.0000

Names

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

Name

Bryonolic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bryonolic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bryonolic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bryonolic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bryonolic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

瓜蒌

Role

TCM_name

Source

TCMBank

Preferred

Name

Trichosanthes kirilowii

Role

TCM_name2

Source

TCMBank

Preferred

Name

Trichosanthes kirilowii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(2S-(2alpha,4aalpha,6aalpha,8abeta,10alpha,12aalpha,14abeta,14balpha))-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-Eicosahydro-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-2-picenecarboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

20-epi-Bryonolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

20-epi-Bryonolic acid

Role

alias

Source

HERB_v2

Preferred

Name

24480-44-2

Role

alias

Source

TCMBank

Preferred

Name

24480-45-3

Role

alias

Source

HERB_v2

Preferred

Name

24480-45-3

Role

alias

Source

itcmdb_public

Preferred

Name

3beta-Hydroxy-D-C-friedoolean-8-en-29-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3beta-Hydroxy-D-C-friedoolean-8-en-29-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

AIDS-075058

Role

alias

Source

TCMBank

Preferred

Name

BIO-ACTIVE BA

Role

alias

Source

itcmdb_public

Preferred

Name

BIO-ACTIVE BA

Role

alias

Source

HERB_v2

Preferred

Name

D:C-friedoolean-8-en-3beta-ol-29-oic acid

Role

alias

Source

TCMBank

Preferred

Name

J7YR6A878I

Role

alias

Source

HERB_v2

Preferred

Name

J7YR6A878I

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1404433

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL1404433

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-J7YR6A878I

Role

alias

Source

HERB_v2

Preferred

Name

UNII-J7YR6A878I

Role

alias

Source

itcmdb_public

Preferred

Name

bryonolate

Role

alias

Source

TCMBank

Preferred

Name

bryonolicacid

Role

alias

Source

TCMBank

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清化热痰药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

clearing and heat-phlegm resolving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

瓜蒌Trichosanthes kirilowii(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-Hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-eicosahydro-picene-2-carboxylic acid(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid(2S-(2alpha,4aalpha,6aalpha,8abeta,10alpha,12aalpha,14abeta,14balpha))-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-Eicosahydro-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-2-picenecarboxylic acid(2s,4as,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid20-epi-Bryonolic acid24480-44-224480-45-33beta-Hydroxy-D-C-friedoolean-8-en-29-oic acidAIDS-075058BIO-ACTIVE BAD:C-friedoolean-8-en-3beta-ol-29-oic acidJ7YR6A878ISCHEMBL1404433UNII-J7YR6A878Ibryonolatebryonolicacid9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

24480-44-2

Herb

HBIN018935

Npass

NPC171789

Tcmid

262382687

Tcmsp

MOL006757

Sym Map

SMIT08325SMIT14509SMIT19037

Pub Chem

10253568159970472768500182671221873242192

Tcmbank

TCMBANKIN041285

Etcm Ingredient

Bryonolic acid

Itcmdb Generated

ITX-INGREDIENT-AF5BF800880D

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1

Mol Wt

456.7110000000002

Cas Id

24480-44-2

Smiles

C1([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])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3 ([H])[H])[C@]34C([H])([H])[H])=C4C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1(O[H])[H]

37 Flag

C Count

Mol Log P

7.37770000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

BHVJSLPLFOAMEV-UHIFYLTQSA-N

Ob Score

16.8818485616.88184916.882

Suppress

Tcm Name

瓜蒌

Tcm Name2

Trichosanthes kirilowii

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes kirilowii/3D/Bryonolic acid.mol2

Num Hdonors

Tcm Name En

Trichosanthes kirilowii

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

2.清化热痰药(15-15)

Num H Donors

Drug Likeness

0.405

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

clearing and heat-phlegm resolving medicinal

Isomeric Smiles

C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O

Molecule Weight

456.78

Num H Acceptors

Canonical Smiles

CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C

Herb Alias Names

24480-45-320-epi-Bryonolic acid(2s,4as,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acidJ7YR6A878I(2S-(2alpha,4aalpha,6aalpha,8abeta,10alpha,12aalpha,14abeta,14balpha))-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-Eicosahydro-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-2-picenecarboxylic acidBIO-ACTIVE BA3beta-Hydroxy-D-C-friedoolean-8-en-29-oic acidUNII-J7YR6A878ISCHEMBL1404433

Molecular Weight

456.360

Molecular Volume

348

Molecular Weight

457

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Molecular Formula

C30H48O3

Num Rotatable Bonds

Link Ingredient Id

8325.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.474

Quantitative Estimate Of Drug Likeness（Qed）

0.405