IngredientID 24850

Longispinogenin

C30H50O3

Relationship Network

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Herb: 6Ingredient: 1Target: 2Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24850
Core Entity Id: 30816
Source Entity Count: 1
Preferred Name: Longispinogenin
Name En
Pubchem Id: 12305723
Smiles Canonical: CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C
Molecular Formula: C30H50O3
Molecular Weight: 458.7270
Inchikey: YHGVYECWZWIVJC-MZGFOBBZSA-N
Inchi: InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24-,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(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O
Cas Id: 465-94-1
Ob Score: 14.4750
Mol Logp: 6.1121
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 1
Drug Likeness: 0.4150
Polar Surface Area: 61.0000
Molecular Volume: 340.0000
Alogp: 5.0000

Names

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

Name

Longispinogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Longispinogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Longispinogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Longispinogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Longispinogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-Bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-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,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-Bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-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

itcmdb_public

Preferred

Name

(3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-Bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-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

HERB_v2

Preferred

Name

(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-bis(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

465-94-1

Role

alias

Source

itcmdb_public

Preferred

Name

465-94-1

Role

alias

Source

TCMBank

Preferred

Name

465-94-1

Role

alias

Source

HERB_v2

Preferred

Name

71XG0082E9

Role

alias

Source

itcmdb_public

Preferred

Name

71XG0082E9

Role

alias

Source

HERB_v2

Preferred

Name

AIDS-113414

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1706157

Role

alias

Source

TCMBank

Preferred

Name

HMS2269D21

Role

alias

Source

TCMBank

Preferred

Name

LONGISPINOGEN

Role

alias

Source

HERB_v2

Preferred

Name

LONGISPINOGEN

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000563221

Role

alias

Source

TCMBank

Preferred

Name

Olean-12-ene-3, 16 28-triol, (3beta,16beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-ene-3, 16 28-triol, (3beta,16beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-ene-3,16,28-triol, (3.beta.,16.beta.)-

Role

alias

Source

TCMBank

Preferred

Name

Picen-3-ol, 8,8a-bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-, (3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)

Role

alias

Source

TCMBank

Preferred

Name

Picen-3-ol, 8,8a-bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-, (3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)

Role

alias

Source

HERB_v2

Preferred

Name

Picen-3-ol, 8,8a-bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-, (3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)

Role

alias

Source

itcmdb_public

Preferred

Name

SMR000470873

Role

alias

Source

TCMBank

Preferred

Name

UNII-71XG0082E9

Role

alias

Source

HERB_v2

Preferred

Name

UNII-71XG0082E9

Role

alias

Source

itcmdb_public

Preferred

Name

longispinogenin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-Bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-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,8S,8aR,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-bis(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol465-94-171XG0082E9AIDS-113414CHEMBL1706157HMS2269D21LONGISPINOGENMLS000563221Olean-12-ene-3, 16 28-triol, (3beta,16beta)-Olean-12-ene-3,16,28-triol, (3.beta.,16.beta.)-Picen-3-ol, 8,8a-bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-, (3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)SMR000470873UNII-71XG0082E9

Cross References

Trusted external identifiers retained for this final record.

Cas

465-94-1

Herb

HBIN033528

Npass

NPC253807

Tcmid

12974

Tcmsp

MOL004626MOL006100MOL011824

Sym Map

SMIT06514SMIT16335

Tcm Id

120081200924813

Pub Chem

12305723123057241230572523641100

Tcmbank

TCMBANKIN048561

Etcm Ingredient

Longispinogenin

Itcmdb Generated

ITX-INGREDIENT-6EF7237053D6

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

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

Mol Wt

458.7270000000003

Cas Id

465-94-1

Smiles

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C

37 Flag

C Count

Mol Log P

6.112100000000009

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

YHGVYECWZWIVJC-MZGFOBBZSA-N

Ob Score

14.47514.4750475814.475048

Suppress

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/Longispinogenin.mol2

Num Hdonors

Num H Donors

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(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O

Molecule Weight

458.8

Num H Acceptors

Canonical Smiles

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C

Herb Alias Names

UNII-71XG0082E9LONGISPINOGEN465-94-171XG0082E9(3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8,8a-Bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-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,8S,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diolPicen-3-ol, 8,8a-bis-hydroxymethyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-, (3S,4aR,5R,6aR,6bS,8S,8aR,12aS,14aR,14bR)Olean-12-ene-3, 16 28-triol, (3beta,16beta)-Olean-12-ene-3,16,28-triol, (3beta,16beta)-

Molecular Weight

472.390

Molecular Volume

340

Molecular Weight

458.72

Molecular Formula

C31H52O3

Molecular Formula

C30H50O3

Molecular Formula

C30H50O3

Num Rotatable Bonds

Link Ingredient Id

6514.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.655

Quantitative Estimate Of Drug Likeness（Qed）

0.410