IngredientID 32471

76464-71-6

C25H24O7

Relationship Network

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Herb: 4Ingredient: 1Target: 12Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32471
Core Entity Id: 39284
Source Entity Count: 1
Preferred Name: 76464-71-6
Name En
Pubchem Id: 156707
Smiles Canonical: CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C
Molecular Formula: C25H24O7
Molecular Weight: 436.4600
Inchikey: WDKDKBZGSVJWSD-JWQCQUIFSA-N
Inchi: InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-18(16)32-25(24,29)22(28)20-19(31-24)12-17-15(21(20)27)8-9-23(3,4)30-17/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1
Isomeric Smiles: CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C
Cas Id: 76464-71-6
Ob Score: 8.4120
Mol Logp: 4.1899
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 2
Drug Likeness: 0.6060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

76464-71-6

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sanggenon A

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

76464-71-6

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

76464-71-6

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

76464-71-6

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

76464-71-6

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sanggenon A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sanggenon A

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sanggenon A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sanggenon a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sanggenon a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

桑白皮

Role

TCM_name

Source

TCMBank

Preferred

Name

SANG BAI PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

White Mulberry Root-bast

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

Role

alias

Source

HERB_v2

Preferred

Name

(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one

Role

alias

Source

itcmdb_public

Preferred

Name

(6As,11br)-6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-2H,6H-benzofuro[3,2-b]pyrano[3,2-g][1]benzopyran-6-one

Role

alias

Source

itcmdb_public

Preferred

Name

(6As,11br)-6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-2H,6H-benzofuro[3,2-b]pyrano[3,2-g][1]benzopyran-6-one

Role

alias

Source

HERB_v2

Preferred

Name

2H,6H-Benzofuro(3,2-b)pyrano(3,2-g)(1)benzopyran-6-one,6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-, (6aS,11bR)-

Role

alias

Source

TCMBank

Preferred

Name

2H,6H-Benzofuro(3,2-b)pyrano(3,2-g)(1)benzopyran-6-one,6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-, (6aS,11bR)-

Role

alias

Source

HERB_v2

Preferred

Name

2H,6H-Benzofuro(3,2-b)pyrano(3,2-g)(1)benzopyran-6-one,6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-, (6aS,11bR)-

Role

alias

Source

itcmdb_public

Preferred

Name

76464-71-6

Role

alias

Source

itcmdb_public

Preferred

Name

76464-71-6

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:138821

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:138821

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL459610

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL459610

Role

alias

Source

HERB_v2

Preferred

Name

DA-59535

Role

alias

Source

itcmdb_public

Preferred

Name

DA-59535

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80997848

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80997848

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11657

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N11657

Role

alias

Source

HERB_v2

Preferred

Name

sanggenon A

Role

alias

Source

HERB_v2

Preferred

Name

sanggenon A

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Sanggenon A桑白皮SANG BAI PIWhite Mulberry Root-bast(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one(6As,11br)-6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-2H,6H-benzofuro[3,2-b]pyrano[3,2-g][1]benzopyran-6-one2H,6H-Benzofuro(3,2-b)pyrano(3,2-g)(1)benzopyran-6-one,6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-, (6aS,11bR)-CHEBI:138821CHEMBL459610DA-59535DTXSID80997848HY-N11657

Cross References

Trusted external identifiers retained for this final record.

Cas

76464-71-6

Herb

HBIN012942HBIN042978

Npass

NPC210048NPC311574

Tcmid

19240

Tcmsp

MOL012748

Sym Map

SMIT13479SMIT26633

Pub Chem

156707

Tcmbank

TCMBANKIN038434TCMBANKIN058815

Etcm Ingredient

76464-71-6Sanggenon A

Itcmdb Generated

ITX-INGREDIENT-13587E61384BITX-INGREDIENT-166862DE347FITX-INGREDIENT-8C4BAE481BAEITX-INGREDIENT-FB860A778046

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C25H24O7/c1-13(2)7-10-24-16-6-5-14(26)11-18(16)32-25(24,29)22(28)20-19(31-24)12-17-15(21(20)27)8-9-23(3,4)30-17/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m1/s1

Mol Wt

436.4600000000002

Cas Id

76464-71-6

Smiles

CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C

Mol Log P

4.189900000000003

Version

v1,v2v2

In Ch Ikey

WDKDKBZGSVJWSD-JWQCQUIFSA-N

Ob Score

8.4128.4120529948.412053

Suppress

Tcm Name

桑白皮

Tcm Name2

SANG BAI PI

Mol2 Path

/TCM_database/2007_3d_all/19255.mol2

Reference

660, 1521, 2513, 3034

Num Hdonors

Tcm Name En

White Mulberry Root-bast

Drug Likeness

0.606

Num Hacceptors

Isomeric Smiles

CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C

Molecule Weight

436.49

Canonical Smiles

CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C

Herb Alias Names

sanggenon A(3R,11S)-7,11,14-trihydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,16,20-heptaen-12-one(6As,11br)-6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-2H,6H-benzofuro[3,2-b]pyrano[3,2-g][1]benzopyran-6-oneCHEMBL459610DTXSID80997848CHEBI:138821HY-N116572H,6H-Benzofuro(3,2-b)pyrano(3,2-g)(1)benzopyran-6-one,6a,11b-dihydro-5,6a,9-trihydroxy-2,2-dimethyl-11b-(3-methyl-2-butenyl)-, (6aS,11bR)-DA-59535

Molecular Weight

436.150

Molecular Weight

436.5 g/mol

Molecular Formula

C25H24O7

Molecular Formula

C25H24O7

Molecular Formula

C25H24O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.7470.890

Quantitative Estimate Of Drug Likeness（Qed）

0.606