IngredientID 24176

Lantadene a

C35H52O5

Relationship Network

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Herb: 7Ingredient: 1Target: 4Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24176
Core Entity Id: 30057
Source Entity Count: 1
Preferred Name: Lantadene a
Name En
Pubchem Id: 146158947
Smiles Canonical: CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C
Molecular Formula: C35H52O5
Molecular Weight: 552.7960
Inchikey: KCLIRHUTOPOHKJ-LSZVMECJSA-N
Inchi: InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
Isomeric Smiles: C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C
Cas Id: 467-81-2
Ob Score: 38.6790
Mol Logp: 7.9297
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.2180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Lantadene A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Lantadene A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Lantadene A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Lantadene a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Lantadene a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(4R,4AS,6AS,6BR,8AR,12AR,12BR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-4-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-10-OXO-3,4,5,6,7,8,8A,11,12,12B,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID

Role

alias

Source

TCMBank

Preferred

Name

(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Role

alias

Source

HERB_v2

Preferred

Name

(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22beta)

Role

alias

Source

TCMBank

Preferred

Name

22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, 22-beta(Z)-

Role

alias

Source

TCMBank

Preferred

Name

22-beta-Angeloyloxyoleanolic acid

Role

alias

Source

HERB_v2

Preferred

Name

22-beta-Angeloyloxyoleanolic acid

Role

alias

Source

itcmdb_public

Preferred

Name

22-beta-Angeloyloxyoleanolic acid

Role

alias

Source

TCMBank

Preferred

Name

467-81-2

Role

alias

Source

HERB_v2

Preferred

Name

467-81-2

Role

alias

Source

TCMBank

Preferred

Name

467-81-2

Role

alias

Source

itcmdb_public

Preferred

Name

9SK62WCU1W

Role

alias

Source

itcmdb_public

Preferred

Name

9SK62WCU1W

Role

alias

Source

TCMBank

Preferred

Name

9SK62WCU1W

Role

alias

Source

HERB_v2

Preferred

Name

AC1O5M0E

Role

alias

Source

TCMBank

Preferred

Name

BG01189754

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL510691

Role

alias

Source

TCMBank

Preferred

Name

HSDB 3503

Role

alias

Source

HERB_v2

Preferred

Name

HSDB 3503

Role

alias

Source

itcmdb_public

Preferred

Name

HSDB 3503

Role

alias

Source

TCMBank

Preferred

Name

LANTADENE A

Role

alias

Source

TCMBank

Preferred

Name

LS-98303

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-052-678

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-en-28-oic acid, 22-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (22beta(Z))-

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-en-28-oic acid, 22beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 22beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-

Role

alias

Source

itcmdb_public

Preferred

Name

Rehmannic acid

Role

alias

Source

HERB_v2

Preferred

Name

Rehmannic acid

Role

alias

Source

TCMBank

Preferred

Name

Rehmannicacid

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9SK62WCU1W

Role

alias

Source

HERB_v2

Preferred

Name

UNII-9SK62WCU1W

Role

alias

Source

TCMBank

Preferred

Name

UNII-9SK62WCU1W

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC42835006

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4R,4AS,6AS,6BR,8AR,12AR,12BR,14BS)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-4-{[(2Z)-2-METHYLBUT-2-ENOYL]OXY}-10-OXO-3,4,5,6,7,8,8A,11,12,12B,13,14B-DODECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, (22beta)22-((2-Methyl-1-oxo-2-butenyl)oxy)-3-oxo-olean-12-en-28-oic acid, 22-beta(Z)-22-beta-Angeloyloxyoleanolic acid467-81-29SK62WCU1WAC1O5M0EBG01189754CHEMBL510691HSDB 3503LS-98303MolPort-039-052-678Olean-12-en-28-oic acid, 22-((2-methyl-1-oxo-2-butenyl)oxy)-3-oxo-, (22beta(Z))-Olean-12-en-28-oic acid, 22-beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-Olean-12-en-28-oic acid, 22beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-Rehmannic acidRehmannicacidUNII-9SK62WCU1WZINC42835006

Cross References

Trusted external identifiers retained for this final record.

Cas

467-81-2

Herb

HBIN032634

Npass

NPC40918

Tcmid

1248524527

Tcmsp

MOL009662

Sym Map

SMIT10758SMIT16242

Pub Chem

14615894715560076452715026436598

Tcmbank

TCMBANKIN023543

Etcm Ingredient

Lantadene A

Itcmdb Generated

ITX-INGREDIENT-D4C1641EE38B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1

Mol Wt

552.7960000000004

Cas Id

467-81-2

Smiles

CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C

Mol Log P

7.929700000000008

Version

v1,v2

In Ch Ikey

KCLIRHUTOPOHKJ-LSZVMECJSA-N

Ob Score

38.67938.67942438.67942417

Suppress

Num Hdonors

Drug Likeness

0.218

Num Hacceptors

Isomeric Smiles

C/C=C(/C)\C(=O)O[C@@H]1CC(C[C@@H]2[C@]1(CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C

Molecule Weight

552.87

Canonical Smiles

CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)(C)C

Herb Alias Names

Rehmannic acid467-81-29SK62WCU1WHSDB 350322-beta-Angeloyloxyoleanolic acidUNII-9SK62WCU1WRehmannicacid(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acidOlean-12-en-28-oic acid, 22beta-hydroxy-3-oxo-, 2-methylcrotonate, (Z)-

Molecular Weight

552.380

Molecular Weight

552.78

Molecule Formula

C35H52O5

Molecular Formula

C35H52O5

Molecular Formula

C35H52O5

Molecular Formula

C35H52O5

Num Rotatable Bonds

Link Ingredient Id

10758.0

Fda Maximum Daily Dose (Fdamdd)

0.664

Quantitative Estimate Of Drug Likeness（Qed）

0.218