IngredientID 19765

Ganoderic acid ma

C30H42O7

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Herb: 2Ingredient: 1Target: 12Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19765
Core Entity Id: 25149
Source Entity Count: 1
Preferred Name: Ganoderic acid ma
Name En
Pubchem Id: 101600077
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(\C(\C([H])([H])[H])=C([H])/C(C([H])([H])[C@@]([H])(C(O[H])=O)C([H])([H])[H])=O)C([H])([H])[C@]2([H])O[H])[ C@@]23C([H])([H])[H])=C3[C@@]([H])(O[H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula: C30H42O7
Molecular Weight: 514.6590
Inchikey: JBMVFHJFFZPAJI-NDENLUEZSA-N
Inchi: InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21?,23+,28+,29-,30+/m1/s1
Isomeric Smiles: CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O
Cas Id: 100665-40-5
Ob Score: 25.2790
Mol Logp: 4.0516
Num H Donors: 2
Num H Acceptors: 6
Num Rotatable Bonds: 5
Drug Likeness: 0.2000
Polar Surface Area: 129.0000
Molecular Volume: 374.0000
Alogp: 3.0000

Names

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

Name

Ganoderenic Acid A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ganoderenic Acid A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ganoderenic acid A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Ganoderenic acid a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ganoderenic acid a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Ganoderic Acid Ma

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ganoderic acid MA

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ganoderic acid ma

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Ganoderic acid ma

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

ganoderenic acid a

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

ganoderic acid Ma

Role

preferred

Source

TCMBank

Preferred

Yes

Name

灵芝

Role

TCM_name

Source

TCMBank

Preferred

Name

Ling Zhi

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-6-(3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(Z)-6-(3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

Role

alias

Source

HERB_v2

Preferred

Name

100665-40-5

Role

alias

Source

itcmdb_public

Preferred

Name

100665-40-5

Role

alias

Source

HERB_v2

Preferred

Name

907G622

Role

alias

Source

TCMBank

Preferred

Name

BDBM50359036

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:172119

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:172119

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:183533

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:183533

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1922171

Role

alias

Source

TCMBank

Preferred

Name

DA-53490

Role

alias

Source

HERB_v2

Preferred

Name

DA-53490

Role

alias

Source

itcmdb_public

Preferred

Name

FT-0082743

Role

alias

Source

TCMBank

Preferred

Name

Ganoderenic Acid A

Role

alias

Source

TCMBank

Preferred

Name

Lanosta-8,20(22)-dien-26-oic acid, 7,15-dihydroxy-3,11,23-trioxo-, (7beta,15alpha,20E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Lanosta-8,20(22)-dien-26-oic acid, 7,15-dihydroxy-3,11,23-trioxo-, (7beta,15alpha,20E)-

Role

alias

Source

HERB_v2

Preferred

Name

ganoderic acid ma

Role

alias

Source

TCMBank

Preferred

Name

10.安神药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

tranquillizing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.养心安神药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

heart-nourishing tranquillizing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Ganoderenic Acid A灵芝Ling Zhi(E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid(Z)-6-(3,7-diacetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid100665-40-5907G622BDBM50359036CHEBI:172119CHEBI:183533CHEMBL1922171DA-53490FT-0082743Lanosta-8,20(22)-dien-26-oic acid, 7,15-dihydroxy-3,11,23-trioxo-, (7beta,15alpha,20E)-10.安神药(9-9)tranquillizing medicinal2.养心安神药(6-6)heart-nourishing tranquillizing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

100665-40-5108026-89-7

Herb

HBIN027219HBIN027252

Npass

NPC204450

Tcmid

277222772331003

Tcmsp

MOL011173MOL011202

Sym Map

SMIT01004SMIT12104SMIT19196

Pub Chem

10160007710200477510242209213175170713175173014193987145709480644208872728371

Tcmbank

TCMBANKIN029592TCMBANKIN047240

Etcm Ingredient

Ganoderic acid MAganoderenic acid a

Itcmdb Generated

ITX-INGREDIENT-22C386D68F36ITX-INGREDIENT-CC7CEF123C7A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21?,23+,28+,29-,30+/m1/s1InChI=1S/C34H52O7/c1-19(11-10-12-20(2)30(38)39)24-17-27(37)34(9)29-23(13-16-33(24,34)8)32(7)15-14-28(41-22(4)36)31(5,6)26(32)18-25(29)40-21(3)35/h12,19,24-28,37H,10-11,13-18H2,1-9H3,(H,38,39)/b20-12-

Mol Wt

514.6590000000003572.7830000000004

Cas Id

100665-40-5

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(C(=O)C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(\C(\C([H])([H])[H])=C([H])/C(C([H])([H])[C@@]([H])(C(O[H])=O)C([H])([H])[H])=O)C([H])([H])[C@]2([H])O[H])[ C@@]23C([H])([H])[H])=C3[C@@]([H])(O[H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=OCC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O

37 Flag

C Count

Mol Log P

4.0516000000000036.627000000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

JBMVFHJFFZPAJI-NDENLUEZSA-NOVUOUFPIPZJGME-HRKVNZLKSA-N

Ob Score

25.27925.27900625.2790064126.27362526.2736251826.274

Suppress

Tcm Name

灵芝

Mol2 Path

/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/灵芝/structure/3D/Ganoderenic acid A.mol2

Num Hdonors

Tcm Name En

Ling Zhi

Level1 Name

10.安神药(9-9)

Level2 Name

2.养心安神药(6-6)

Num H Donors

Drug Likeness

0.20.472

Num Hacceptors

Level1 Name En

tranquillizing medicinal

Level2 Name En

heart-nourishing tranquillizing medicinal

Isomeric Smiles

CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)OCC(CC/C=C(/C)\C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC(=O)C)C)C)O

Molecule Weight

514.72572.86

Num H Acceptors

Canonical Smiles

CC(CC(=O)C=C(C)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)OCC(CCC=C(C)C(=O)O)C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC(=O)C)C)C)O

Herb Alias Names

100665-40-5(E)-6-[(7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acidCHEBI:183533DA-53490Lanosta-8,20(22)-dien-26-oic acid, 7,15-dihydroxy-3,11,23-trioxo-, (7beta,15alpha,20E)-

Molecular Weight

488.350514.290

Molecular Volume

374

Molecular Weight

515572.77

Molecule Formula

C29H44O7

Molecular Formula

C30H42O7C30H48O5

Molecular Formula

C30H42O7C34H52O7

Molecular Formula

C30H42O7C34H52O7

Num Rotatable Bonds

Link Ingredient Id

1004.0

Num Rotatable Bonds

Molecular Polar Surface Area

129

Fda Maximum Daily Dose (Fdamdd)

0.9050.994

Quantitative Estimate Of Drug Likeness（Qed）

0.3030.527