IngredientID 32006

Rosacea acid b

C30H48O3

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Herb: 1Ingredient: 1Target: 2Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32006
Core Entity Id: 38764
Source Entity Count: 1
Preferred Name: Rosacea acid b
Name En
Pubchem Id: 44559230
Smiles Canonical: C1([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([ H])([H])[H])\C(=O)O[H])C([H])([H])C4([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]
Molecular Formula: C30H48O3
Molecular Weight: 456.7110
Inchikey: JMOPTHLWCJXLBX-IJAJUTMCSA-N
Inchi: InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-15-16-30(7)24-13-11-22-23(12-14-25(31)27(22,3)4)28(24,5)17-18-29(21,30)6/h10-11,19,21,23-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23-,24-,25-,28+,29-,30+/m1/s1
Isomeric Smiles: C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@H](C4(C)C)O)C)C)C
Cas Id
Ob Score
Mol Logp: 7.3997
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 5
Drug Likeness: 0.3350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rosacea acid B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rosacea acid b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Rosacea acid b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

苦红菇

Role

TCM_name

Source

TCMBank

Preferred

Name

KU HONG GU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bitter RussuIa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E,6R)-6-((3R,8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E,6R)-6-((3R,8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

156979-67-8

Role

alias

Source

itcmdb_public

Preferred

Name

156979-67-8

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50241887

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50241887

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL487001

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL487001

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

苦红菇KU HONG GUBitter RussuIa(E,6R)-6-((3R,8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid156979-67-8BDBM50241887CHEMBL487001

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042410

Npass

NPC146554

Tcmid

18896

Pub Chem

44559230

Tcmbank

TCMBANKIN051489

Itcmdb Generated

ITX-INGREDIENT-EEC7054D5B90

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-15-16-30(7)24-13-11-22-23(12-14-25(31)27(22,3)4)28(24,5)17-18-29(21,30)6/h10-11,19,21,23-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23-,24-,25-,28+,29-,30+/m1/s1

Mol Wt

456.7110000000002

Smiles

C1([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([ H])([H])[H])\C(=O)O[H])C([H])([H])C4([H])[H])[C@]34C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H]

Mol Log P

7.39970000000001

In Ch Ikey

JMOPTHLWCJXLBX-IJAJUTMCSA-N

Tcm Name

苦红菇

Tcm Name2

KU HONG GU

Mol2 Path

/TCM_database/2003_3d_all/7376.mol2

Reference

289

Num Hdonors

Tcm Name En

Bitter RussuIa

Drug Likeness

0.335

Num Hacceptors

Isomeric Smiles

C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@H](C4(C)C)O)C)C)C

Canonical Smiles

CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)O)C)C)C

Herb Alias Names

CHEMBL487001(E,6R)-6-((3R,8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid(E,6R)-6-[(3R,8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acidBDBM50241887156979-67-8

Molecular Formula

C30H48O2

Molecular Formula

C30H48O3

Num Rotatable Bonds