IngredientID 2932

30-norhederagenin

C29H44O4

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 2932
Core Entity Id: 6447
Source Entity Count: 1
Preferred Name: 30-norhederagenin
Name En
Pubchem Id: 21596158
Smiles Canonical: CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)(C)CO)O
Molecular Formula: C29H44O4
Molecular Weight: 456.6670
Inchikey: FKUBIEWSGBVADJ-VZBPFLCRSA-N
Inchi: InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O
Cas Id
Ob Score
Mol Logp: 5.7360
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.4630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

30-Norhederagenin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

30-Norhederagenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

30-norhederagenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

30-norhederagenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

30-norhederagenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

30-norhederagenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

117654-06-5

Role

alias

Source

itcmdb_public

Preferred

Name

117654-06-5

Role

alias

Source

HERB_v2

Preferred

Name

30-Noroleana-12,20(29)-dien-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

30-Noroleana-12,20(29)-dien-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylene-, (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

909I60JU7Q

Role

alias

Source

HERB_v2

Preferred

Name

909I60JU7Q

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50310723

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50310723

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69589

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69589

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1081326

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1081326

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-909I60JU7Q

Role

alias

Source

HERB_v2

Preferred

Name

UNII-909I60JU7Q

Role

alias

Source

itcmdb_public

Preferred

Name

Quinatic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Quinatic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

鹅掌藤

Role

TCM_name

Source

TCMBank

Preferred

Name

E ZHANG TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Scandent Schefflera

Role

TCM_name_en

Source

TCMBank

Preferred

Name

quinaticacid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid117654-06-530-Noroleana-12,20(29)-dien-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylene-, (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-909I60JU7QBDBM50310723CHEBI:69589CHEMBL1081326UNII-909I60JU7QQuinatic Acid鹅掌藤E ZHANG TENGScandent Scheffleraquinaticacid

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN006882HBIN041742

Npass

NPC130520NPC163520

Tcmid

3284518404

Tcmsp

MOL010806

Sym Map

SMIT21312SMIT01110

Tcm Id

1413

Pub Chem

2159615814191225

Tcmbank

TCMBANKIN033875TCMBANKIN044950

Etcm Ingredient

30-norhederageninQuinatic acid

Itcmdb Generated

ITX-INGREDIENT-3A1D459D13E7ITX-INGREDIENT-D92B54BF2953ITX-INGREDIENT-1D4AC8C502D8

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1

Mol Wt

456.6670000000003

Smiles

CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)(C)CO)O

Mol Log P

5.736000000000007

Version

In Ch Ikey

FKUBIEWSGBVADJ-VZBPFLCRSA-N

Suppress

Tcm Name

鹅掌藤

Tcm Name2

E ZHANG TENG

Mol2 Path

/TCM_database/2007_3d_all/18419.mol2

Reference

1274, 1521, 4035, 4545, 4899

Num Hdonors

Tcm Name En

Scandent Schefflera

Drug Likeness

0.463

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O

Molecule Weight

456.73

Canonical Smiles

CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)(C)CO)O

Herb Alias Names

UNII-909I60JU7Q909I60JU7Q117654-06-54a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylene-, (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-CHEMBL1081326CHEBI:6958930-Noroleana-12,20(29)-dien-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidBDBM50310723

Molecular Weight

456.320

Molecular Weight

456.7 g/mol

Molecule Formula

C29H44O4

Molecular Formula

C29H44O4

Molecular Formula

C29H44O4

Molecular Formula

C29H44O4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.969

Quantitative Estimate Of Drug Likeness（Qed）

0.463