IngredientID 12044

Escinidin

C30H50O5

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12044
Core Entity Id: 16555
Source Entity Count: 1
Preferred Name: Escinidin
Name En
Pubchem Id: 185465
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([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]2(C([H])([H])O[H])[C@]([H])(O[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: C30H50O5
Molecular Weight: 490.7250
Inchikey: AYDKOFQQBHRXEW-AAUPIIFFSA-N
Inchi: InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3
Isomeric Smiles: CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C
Cas Id: 107204-06-8
Ob Score: 17.4230
Mol Logp: 4.0537
Num H Donors: 5
Num H Acceptors: 5
Num Rotatable Bonds: 1
Drug Likeness: 0.3570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Escinidin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Barringtogenol C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Barringtogenol c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Barringtogenol c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Escinidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Escinidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Escinidin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Escinidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Escinidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

barringtogenol c

Role

preferred

Source

TCMBank

Preferred

Yes

Name

日本七叶树

Role

TCM_name

Source

TCMBank

Preferred

Name

RI BEN QI YE SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Buckeye

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

(3beta,16alpha,21beta,22alpha)Olean-12-ene-3,16,21,22,28-pentol

Role

alias

Source

TCMBank

Preferred

Name

107204-06-8

Role

alias

Source

HERB_v2

Preferred

Name

107204-06-8

Role

alias

Source

TCMBank

Preferred

Name

107204-06-8

Role

alias

Source

itcmdb_public

Preferred

Name

11010-04-1

Role

alias

Source

TCMBank

Preferred

Name

13844-01-4

Role

alias

Source

itcmdb_public

Preferred

Name

13844-01-4

Role

alias

Source

TCMBank

Preferred

Name

13844-01-4

Role

alias

Source

HERB_v2

Preferred

Name

17304-24-4

Role

alias

Source

TCMBank

Preferred

Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

Role

alias

Source

HERB_v2

Preferred

Name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

Role

alias

Source

itcmdb_public

Preferred

Name

Acutangenol B

Role

alias

Source

HERB_v2

Preferred

Name

Acutangenol B

Role

alias

Source

itcmdb_public

Preferred

Name

Aescinidin

Role

alias

Source

itcmdb_public

Preferred

Name

Aescinidin

Role

alias

Source

HERB_v2

Preferred

Name

Barrigenol R2

Role

alias

Source

HERB_v2

Preferred

Name

Barrigenol R2

Role

alias

Source

itcmdb_public

Preferred

Name

Barringtogenol C

Role

alias

Source

HERB_v2

Preferred

Name

Barringtogenol C

Role

alias

Source

TCMBank

Preferred

Name

Barringtogenol C

Role

alias

Source

itcmdb_public

Preferred

Name

C08931

Role

alias

Source

TCMBank

Preferred

Name

Careyagenol A

Role

alias

Source

HERB_v2

Preferred

Name

Careyagenol A

Role

alias

Source

TCMBank

Preferred

Name

Careyagenol A

Role

alias

Source

itcmdb_public

Preferred

Name

EXS7QH1WV9

Role

alias

Source

HERB_v2

Preferred

Name

EXS7QH1WV9

Role

alias

Source

itcmdb_public

Preferred

Name

Escinidin

Role

alias

Source

itcmdb_public

Preferred

Name

Escinidin

Role

alias

Source

HERB_v2

Preferred

Name

Giganteumgenin M

Role

alias

Source

HERB_v2

Preferred

Name

Giganteumgenin M

Role

alias

Source

TCMBank

Preferred

Name

Giganteumgenin M

Role

alias

Source

itcmdb_public

Preferred

Name

Jegosapogenol

Role

alias

Source

HERB_v2

Preferred

Name

Jegosapogenol

Role

alias

Source

TCMBank

Preferred

Name

Jegosapogenol

Role

alias

Source

itcmdb_public

Preferred

Name

Jegosapogenol A

Role

alias

Source

itcmdb_public

Preferred

Name

Jegosapogenol A

Role

alias

Source

HERB_v2

Preferred

Name

Jegosapogenol A

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-ene-3,16,21,22,28-pentol, (3beta,16alpha,21beta,22alpha)-

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentol

Role

alias

Source

TCMBank

Preferred

Name

Proschiwalligenin PB1

Role

alias

Source

TCMBank

Preferred

Name

Proschiwalligenin PB1

Role

alias

Source

itcmdb_public

Preferred

Name

Proschiwalligenin PB1

Role

alias

Source

HERB_v2

Preferred

Name

Saniculagenin D

Role

alias

Source

itcmdb_public

Preferred

Name

Saniculagenin D

Role

alias

Source

HERB_v2

Preferred

Name

Saniculagenin D

Role

alias

Source

TCMBank

Preferred

Name

Theasapogenol B

Role

alias

Source

HERB_v2

Preferred

Name

Theasapogenol B

Role

alias

Source

TCMBank

Preferred

Name

Theasapogenol B

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Barringtogenol C日本七叶树RI BEN QI YE SHUJapanese Buckeye(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4a-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol(3beta,16alpha,21beta,22alpha)Olean-12-ene-3,16,21,22,28-pentol107204-06-811010-04-113844-01-417304-24-44a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrolAcutangenol BAescinidinBarrigenol R2C08931Careyagenol AEXS7QH1WV9Giganteumgenin MJegosapogenolJegosapogenol AOlean-12-ene-3,16,21,22,28-pentol, (3beta,16alpha,21beta,22alpha)-Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentolProschiwalligenin PB1Saniculagenin DTheasapogenol B

Cross References

Trusted external identifiers retained for this final record.

Cas

107204-06-8

Herb

HBIN017604HBIN025752

Tcmid

2152

Tcmsp

MOL010901

Sym Map

SMIT11869

Pub Chem

18546543527789508569

Tcmbank

TCMBANKIN007361TCMBANKIN033102TCMBANKIN055213

Etcm Ingredient

Barringtogenol CEscinidin

Itcmdb Generated

ITX-INGREDIENT-2C9ED03FAB43ITX-INGREDIENT-ABFBCB018EC2ITX-INGREDIENT-C51253863335

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

Mol Wt

490.7250000000002490.7250000000003

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([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]2(C([H])([H])O[H])[C@]([H])(O[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(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C

Mol Log P

4.053700000000005

Version

v1,v2

In Ch Ikey

AYDKOFQQBHRXEW-AAUPIIFFSA-NAYDKOFQQBHRXEW-UHFFFAOYSA-N

Ob Score

17.42317.42328317.42328337

Suppress

Tcm Name

日本七叶树

Tcm Name2

RI BEN QI YE SHU

Mol2 Path

/TCM_database/2003_3d_all/804.mol2

Reference

6, 660

Num Hdonors

Tcm Name En

Japanese Buckeye

Drug Likeness

0.357

Num Hacceptors

Isomeric Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)CC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O

Molecule Weight

490.8

Canonical Smiles

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C

Herb Alias Names

EscinidinJegosapogenolSaniculagenin D107204-06-8Proschiwalligenin PB14a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrolAescinidinAcutangenol BBarrigenol R2

Molecular Weight

490.370

Molecular Weight

490.7 g/mol490.71

Molecular Formula

C30H50O5

Molecular Formula

C30H50O5

Molecular Formula

C30H50O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.6060.999

Quantitative Estimate Of Drug Likeness（Qed）

0.357