IngredientID 9273

Abrisapogenol c

C30H50O4

Relationship Network

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Herb: 4Ingredient: 1Target: 2Links: 6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9273
Core Entity Id: 13474
Source Entity Count: 1
Preferred Name: Abrisapogenol c
Name En
Pubchem Id: 14587365
Smiles Canonical: CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(C(C5O)O)(C)CO)C)C)C)C
Molecular Formula: C30H50O4
Molecular Weight: 474.7260
Inchikey: CSHFZVTYURMCRK-LMDNQKESSA-N
Inchi: InChI=1S/C30H50O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)32)9-8-18-19-16-26(3,17-31)23(33)24(34)27(19,4)14-15-29(18,30)6/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,26+,27+,28-,29+,30+/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]4C[C@]([C@H]([C@H]5O)O)(C)CO)C)C)C)(C)C)O
Cas Id: 129273-44-5
Ob Score: 17.4526
Mol Logp: 5.0829
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.3990
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Abrisapogenol C

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Abrisapogenol C

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Abrisapogenol C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Abrisapogenol c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Abrisapogenol c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

129273-44-5

Role

alias

Source

itcmdb_public

Preferred

Name

129273-44-5

Role

alias

Source

HERB_v2

Preferred

Name

AC1NT0I6

Role

alias

Source

TCMBank

Preferred

Name

abrisapogenol c

Role

alias

Source

TCMBank

Preferred

Name

butane

Role

alias

Source

TCMBank

Preferred

Name

ethane

Role

alias

Source

TCMBank

Preferred

Name

methane

Role

alias

Source

TCMBank

Preferred

Name

tetrahydrate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol129273-44-5AC1NT0I6butaneethanemethanetetrahydrate

Cross References

Trusted external identifiers retained for this final record.

Cas

129273-44-5

Herb

HBIN014243

Tcmid

Tcmsp

MOL003646

Sym Map

SMIT05685SMIT14096

Pub Chem

14587365

Tcmbank

TCMBANKIN021462

Etcm Ingredient

Abrisapogenol C

Itcmdb Generated

ITX-INGREDIENT-F607F770D3FF

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)32)9-8-18-19-16-26(3,17-31)23(33)24(34)27(19,4)14-15-29(18,30)6/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,26+,27+,28-,29+,30+/m0/s1

Mol Wt

474.7260000000002

Cas Id

129273-44-5

Smiles

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(C(C5O)O)(C)CO)C)C)C)C

Mol Log P

5.082900000000007

Version

v1,v2

In Ch Ikey

CSHFZVTYURMCRK-LMDNQKESSA-N

Ob Score

17.4525945717.45259517.453

Suppress

Num Hdonors

Drug Likeness

0.399

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]4C[C@]([C@H]([C@H]5O)O)(C)CO)C)C)C)(C)C)O

Molecule Weight

474.8

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(C(C5O)O)(C)CO)C)C)C)C

Herb Alias Names

129273-44-5(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol

Molecular Weight

474.370

Molecular Weight

474.72

Molecule Formula

C30H50O4

Molecular Formula

C30H50O4

Molecular Formula

C30H50O4

Molecular Formula

C30H50O4

Num Rotatable Bonds

Link Ingredient Id

5685.0

Fda Maximum Daily Dose (Fdamdd)

0.948

Quantitative Estimate Of Drug Likeness（Qed）

0.399