IngredientID 9274

Abrisapogenol d

C30H50O3

Relationship Network

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Herb: 8Ingredient: 1Target: 2Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9274
Core Entity Id: 13475
Source Entity Count: 1
Preferred Name: Abrisapogenol d
Name En
Pubchem Id: 14335975
Smiles Canonical: CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)C
Molecular Formula: C30H50O3
Molecular Weight: 458.7270
Inchikey: FNQMKNAFKUCFHU-UOPKKJJPSA-N
Inchi: InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,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[C@H]5O)(C)CO)C)C)C)(C)C)O
Cas Id: 10379-65-4
Ob Score: 17.6400
Mol Logp: 6.1121
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.4150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Abrisapogenol D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Abrisapogenol D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Abrisapogenol D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Abrisapogenol d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Abrisapogenol d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

10379-65-4

Role

alias

Source

itcmdb_public

Preferred

Name

10379-65-4

Role

alias

Source

HERB_v2

Preferred

Name

abrisapogenol d

Role

alias

Source

TCMBank

Preferred

Name

Abrisapogenol A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Abrisapogenol a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

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

Role

alias

Source

TCMBank

Preferred

Name

AC1NSSNX

Role

alias

Source

TCMBank

Preferred

Name

abrisapogenolA

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,4Ar,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol10379-65-4Abrisapogenol A11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diolAC1NSSNXabrisapogenolA

Cross References

Trusted external identifiers retained for this final record.

Cas

10379-65-4

Herb

HBIN014244HBIN014241

Npass

NPC207321NPC179107

Tcmid

171432825

Tcmsp

MOL003657MOL013315

Sym Map

SMIT05696SMIT14097SMIT13981SMIT14094

Pub Chem

1433597520055693

Tcmbank

TCMBANKIN020546TCMBANKIN024722

Etcm Ingredient

Abrisapogenol DAbrisapogenol A

Itcmdb Generated

ITX-INGREDIENT-B43CEDBD39E2ITX-INGREDIENT-7A492FFE94E2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1

Mol Wt

458.7270000000003

Cas Id

10379-65-4

Smiles

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)C

Mol Log P

6.11210000000001

Version

v1,v2

In Ch Ikey

FNQMKNAFKUCFHU-UOPKKJJPSA-N

Ob Score

17.6417.6404638317.640464

Suppress

Num Hdonors

Drug Likeness

0.415

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

Molecule Weight

458.8

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)C

Herb Alias Names

10379-65-4(3S,4Ar,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol

Molecular Weight

458.380

Molecular Weight

458.72

Molecule Formula

C30H50O3

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Num Rotatable Bonds

Link Ingredient Id

5696.0

Fda Maximum Daily Dose (Fdamdd)

0.967

Quantitative Estimate Of Drug Likeness（Qed）

0.415