IngredientID 10239

Alpha-amyrin

C30H50O

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10239
Core Entity Id: 14540
Source Entity Count: 1
Preferred Name: Alpha-amyrin
Name En
Pubchem Id: 225688
Smiles Canonical: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: FSLPMRQHCOLESF-SFMCKYFRSA-N
Inchi: InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1
Isomeric Smiles: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C
Cas Id: 638-95-9
Ob Score: 1.5609
Mol Logp: 8.0248
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.3890
Polar Surface Area: 20.0000
Molecular Volume: 346.0000
Alogp: 7.0000

Names

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

Name

Jionoside D_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Alpha-Amyrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-amyrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-amyrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jionoside D_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Jionoside d_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Jionoside d_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

alpha-amyrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-amyrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

jionoside D_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3.beta.)-Urs-12-en-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3beta)-urs-12-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3beta)-urs-12-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

12-ursen-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

3-epi-α-amyrin

Role

alias

Source

TCMBank

Preferred

Name

4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

53017_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

5alpha-urs-12-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

5alpha-urs-12-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

638-95-9

Role

alias

Source

HERB_v2

Preferred

Name

638-95-9

Role

alias

Source

TCMBank

Preferred

Name

638-95-9

Role

alias

Source

itcmdb_public

Preferred

Name

A834570

Role

alias

Source

TCMBank

Preferred

Name

AC1L5E7U

Role

alias

Source

TCMBank

Preferred

Name

AC1Q7B25

Role

alias

Source

TCMBank

Preferred

Name

AIDS-070313

Role

alias

Source

TCMBank

Preferred

Name

C08615

Role

alias

Source

TCMBank

Preferred

Name

EINECS 211-352-1

Role

alias

Source

TCMBank

Preferred

Name

Epi-alpha-amyrin

Role

alias

Source

TCMBank

Preferred

Name

FSLPMRQHCOLESF-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

LMPR01060011

Role

alias

Source

TCMBank

Preferred

Name

MCULE-7089035597

Role

alias

Source

TCMBank

Preferred

Name

NSC-114787

Role

alias

Source

TCMBank

Preferred

Name

SMP2_000308

Role

alias

Source

TCMBank

Preferred

Name

ST5411384

Role

alias

Source

TCMBank

Preferred

Name

UNII-30ZAG40J8N

Role

alias

Source

HERB_v2

Preferred

Name

UNII-30ZAG40J8N

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-3-ol

Role

alias

Source

TCMBank

Preferred

Name

Urs-12-en-3-ol, (3.beta.)-

Role

alias

Source

TCMBank

Preferred

Name

Urs-12-en-3-ol, (3b)-

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-3-ol, (3b)-

Role

alias

Source

HERB_v2

Preferred

Name

Urs-12-en-3-ol, (3beta)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Urs-12-en-3.beta.-ol

Role

alias

Source

TCMBank

Preferred

Name

Urs-12-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-12-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Viminalol

Role

alias

Source

HERB_v2

Preferred

Name

Viminalol

Role

alias

Source

TCMBank

Preferred

Name

Viminalol

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Amyrenol

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Amyrenol

Role

alias

Source

TCMBank

Preferred

Name

alpha-Amyrenol

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Amyrin

Role

alias

Source

TCMBank

Preferred

Name

alpha-Amyrine

Role

alias

Source

itcmdb_public

Preferred

Name

alpha-Amyrine

Role

alias

Source

TCMBank

Preferred

Name

alpha-Amyrine

Role

alias

Source

HERB_v2

Preferred

Name

verbascoside_qt

Role

alias

Source

HERB_v2

Preferred

Name

verbascoside_qt

Role

alias

Source

TCMBank

Preferred

Name

verbascoside_qt

Role

alias

Source

itcmdb_public

Preferred

Name

α-Amyrin

Role

alias

Source

TCMBank

Preferred

Name

迷迭香

Role

TCM_name

Source

TCMBank

Preferred

Name

MI DIE XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rosemary

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:175459

Role

alias

Source

itcmdb_public

Preferred

Name

Epi-a-amyrin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Jionoside D_Qt(3.beta.)-Urs-12-en-3-ol(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-ol(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol(3beta)-urs-12-en-3-ol12-ursen-3beta-ol3-epi-α-amyrin4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol53017_FLUKA5alpha-urs-12-en-3beta-ol638-95-9A834570AC1L5E7UAC1Q7B25AIDS-070313C08615EINECS 211-352-1Epi-alpha-amyrinFSLPMRQHCOLESF-UHFFFAOYSA-NLMPR01060011MCULE-7089035597NSC-114787SMP2_000308ST5411384UNII-30ZAG40J8NUrs-12-en-3-olUrs-12-en-3-ol, (3.beta.)-Urs-12-en-3-ol, (3b)-Urs-12-en-3-ol, (3beta)- (9CI)Urs-12-en-3.beta.-olUrs-12-en-3beta-olViminalolalpha-Amyrenolalpha-Amyrineverbascoside_qtα-Amyrin迷迭香MI DIE XIANGRosemary(3S,6aR,6bS,8aR,11S,12R,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-olCHEBI:175459Epi-a-amyrin

Cross References

Trusted external identifiers retained for this final record.

Cas

638-95-9

Herb

HBIN015368HBIN031552HBIN014210HBIN025261

Npass

NPC122318

Tcmid

1110232323522237294258066824

Tcmsp

MOL000028MOL000520MOL006684MOL006824

Sym Map

SMIT00056SMIT02716SMIT08256SMIT14271

Tcm Id

100181001910020100211514315151162861754519475214846969

Pub Chem

22568873170131752025

Tcmbank

TCMBANKIN018451TCMBANKIN038707TCMBANKIN000789TCMBANKIN060544

Etcm Ingredient

alpha-amyrinEpi--alpha-amyrinEpi-alpha-amyrin

Itcmdb Generated

ITX-INGREDIENT-B9154FEEB9E4ITX-INGREDIENT-460B3C01918DITX-INGREDIENT-914119C4D3D2ITX-INGREDIENT-F4B3BE5073A0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1

Mol Wt

426.7290000000002

Cas Id

638-95-9

Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C

37 Flag

C Count

Mol Log P

8.02480000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FSLPMRQHCOLESF-SFMCKYFRSA-N

Ob Score

1.5609211.5609212751.56110.278979510.2789810.279

Suppress

Tcm Name

迷迭香

Tcm Name2

MI DIE XIANG

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/竹茹/Bambusa tuldoides/3D/alpha-amyrin.mol2

Reference

Num Hdonors

Tcm Name En

Rosemary

Num H Donors

Drug Likeness

0.389

Num Hacceptors

Isomeric Smiles

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

Molecule Weight

426.8478.49

Num H Acceptors

Canonical Smiles

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C

Herb Alias Names

638-95-9Viminalolalpha-Amyrenolalpha-AmyrineUrs-12-en-3beta-olUrs-12-en-3-ol, (3b)-UNII-30ZAG40J8N5alpha-urs-12-en-3beta-ol(3beta)-urs-12-en-3-ol

Molecular Weight

426.390

Molecular Volume

346

Molecular Weight

426.72

Molecule Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.937

Quantitative Estimate Of Drug Likeness（Qed）

0.389