IngredientID 5310

Faradiol

C30H50O2

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 9Ingredient: 1Target: 4Links: 13

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5310
Core Entity Id: 9091
Source Entity Count: 1
Preferred Name: Faradiol
Name En
Pubchem Id: 122856
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])(C([H])([H])C(C([H])([H])[H])=C([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34 C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula: C30H50O2
Molecular Weight: 442.7280
Inchikey: BNHIQKVOPNHQKO-IMLFCHQCSA-N
Inchi: InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
Isomeric Smiles: C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1C)C)O)C)C)(C)C)O)C
Cas Id: 20554-95-4
Ob Score: 15.4907
Mol Logp: 6.9956
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.3970
Polar Surface Area: 40.0000
Molecular Volume: 356.0000
Alogp: 6.0000

Names

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

Name

(3S,4Ar,6Ar,6Ar,6Br,8S,8As,12S,12Ar,14Ar,14Br)-4,4,6A,6B,8A,11,12,14B-Octamethyl-2,3,4A,5,6,6A,7,8,9,12,12A,13,14,14A-Tetradecahydro-1H-Picene-3,8-Diol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,4Ar,6Ar,6Ar,6Br,8S,8As,12S,12Ar,14Ar,14Br)-4,4,6A,6B,8A,11,12,14B-Octamethyl-2,3,4A,5,6,6A,7,8,9,12,12A,13,14,14A-Tetradecahydro-1H-Picene-3,8-Diol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3s,4ar,6ar,6ar,6br,8s,8as,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1h-picene-3,8-diol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s,4ar,6ar,6ar,6br,8s,8as,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1h-picene-3,8-diol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Faradiol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Faradiol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Faradiol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Faradiol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Faradiol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

款冬花

Role

TCM_name

Source

TCMBank

Preferred

Name

KUAN DONG HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Coltsfoot

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,6aR,6aR,8aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol

Role

alias

Source

TCMBank

Preferred

Name

(3beta,12beta,18alpha,19alpha)-Urs-20-ene-3,12-diol

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,12beta,18alpha,19alpha)-Urs-20-ene-3,12-diol

Role

alias

Source

itcmdb_public

Preferred

Name

18alpha,19betaH-Urs-20-ene-3beta,16beta-diol

Role

alias

Source

HERB_v2

Preferred

Name

18alpha,19betaH-Urs-20-ene-3beta,16beta-diol

Role

alias

Source

itcmdb_public

Preferred

Name

20554-95-4

Role

alias

Source

HERB_v2

Preferred

Name

20554-95-4

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSVEA

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:191989

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:191989

Role

alias

Source

HERB_v2

Preferred

Name

Faradiol

Role

alias

Source

HERB_v2

Preferred

Name

Faradiol

Role

alias

Source

TCMBank

Preferred

Name

Faradiol

Role

alias

Source

itcmdb_public

Preferred

Name

O62AJZ9VME

Role

alias

Source

itcmdb_public

Preferred

Name

O62AJZ9VME

Role

alias

Source

HERB_v2

Preferred

Name

UNII-O62AJZ9VME

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-O62AJZ9VME

Role

alias

Source

HERB_v2

Preferred

Name

Urs-20-ene-3,12-diol, (3beta,12beta,18alpha,19alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Urs-20-ene-3,12-diol, (3beta,12beta,18alpha,19alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-20-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-

Role

alias

Source

HERB_v2

Preferred

Name

Urs-20-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,4Ar,6Ar,6Ar,6Br,8S,8As,12S,12Ar,14Ar,14Br)-4,4,6A,6B,8A,11,12,14B-Octamethyl-2,3,4A,5,6,6A,7,8,9,12,12A,13,14,14A-Tetradecahydro-1H-Picene-3,8-Diol款冬花KUAN DONG HUACommon Coltsfoot(3S,6aR,6aR,8aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,13-diol(3beta,12beta,18alpha,19alpha)-Urs-20-ene-3,12-diol18alpha,19betaH-Urs-20-ene-3beta,16beta-diol20554-95-4AC1NSVEACHEBI:191989O62AJZ9VMEUNII-O62AJZ9VMEUrs-20-ene-3,12-diol, (3beta,12beta,18alpha,19alpha)-Urs-20-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-

Cross References

Trusted external identifiers retained for this final record.

Cas

20554-95-4

Herb

HBIN009625HBIN026358

Npass

NPC67308NPC7774

Tcmid

7714

Tcmsp

MOL002358MOL006098MOL010049MOL011820

Sym Map

SMIT01416SMIT04614SMIT12671

Tcm Id

1059410595200222002320024

Pub Chem

1228563974866345989846222

Tcmbank

TCMBANKIN034742TCMBANKIN049268TCMBANKIN051108

Etcm Ingredient

(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diolFaradiol

Itcmdb Generated

ITX-INGREDIENT-6DD67B2B735DITX-INGREDIENT-7D483D60F782ITX-INGREDIENT-C31DA9F6358C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1

Mol Wt

442.7280000000002

Cas Id

20554-95-4

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])(C([H])([H])C(C([H])([H])[H])=C([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34 C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)O)C

37 Flag

C Count

Mol Log P

6.99560000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

BNHIQKVOPNHQKO-IMLFCHQCSA-N

Ob Score

15.4906627920.329654620.32965520.33

Suppress

Tcm Name

款冬花

Tcm Name2

KUAN DONG HUA

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/菊花/structure/faradiol.mol2/TCM_database/2003_3d_all/3036.mol2

Reference

1521

Num Hdonors

Tcm Name En

Common Coltsfoot

Num H Donors

Drug Likeness

0.397

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1C)C)O)C)C)(C)C)O)C

Molecule Weight

428.77442.8

Num H Acceptors

Canonical Smiles

CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)O)C

Herb Alias Names

FaradiolUNII-O62AJZ9VME20554-95-4O62AJZ9VME18alpha,19betaH-Urs-20-ene-3beta,16beta-diol(3beta,12beta,18alpha,19alpha)-Urs-20-ene-3,12-diolUrs-20-ene-3,12-diol, (3beta,12beta,18alpha,19alpha)-CHEBI:191989Urs-20-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-

Molecular Weight

428.370442.380

Molecular Volume

356

Molecular Weight

442.7 g/mol442.72

Molecule Formula

C30H50O2

Molecular Formula

C29H48O2C30H50O2

Molecular Formula

C29H48O2C30H50O2

Molecular Formula

C30H50O2

Num Rotatable Bonds

Link Ingredient Id

1416.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.8210.957

Quantitative Estimate Of Drug Likeness（Qed）

0.3970.419