IngredientID 6762

Simiarenol

C30H50O

Relationship Network

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Herb: 12Ingredient: 1Target: 2Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6762
Core Entity Id: 10695
Source Entity Count: 1
Preferred Name: Simiarenol
Name En
Pubchem Id: 12442794
Smiles Canonical: CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: XVXPXUMUGATHPD-JMJRLLIOSA-N
Inchi: InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1
Isomeric Smiles: CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)C
Cas Id: 1615-94-7
Ob Score: 11.8558
Mol Logp: 8.0248
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 1
Drug Likeness: 0.4210
Polar Surface Area: 20.0000
Molecular Volume: 351.0000
Alogp: 7.0000

Names

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

Name

Simiarenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5-adianen-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5-adianen-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5-adianen-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Simiarenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Simiarenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Simiarenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Simiarenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Simiarenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

冬瓜籽

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG GUA ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Waxgourd Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3R,3AR,5AR,5BS,9S,11AS,11BR,13AS,13BR)-3-ISOPROPYL-3A,5A,8,8,11B,13A-HEXAMETHYL-1H,2H,3H,4H,5H,5BH,6H,9H,10H,11H,11AH,12H,13H,13BH-CYCLOPENTA[A]CHRYSEN-9-OL

Role

alias

Source

SymMap_v2

Preferred

Name

(3R,3AR,5AR,5BS,9S,11AS,11BR,13AS,13BR)-3-ISOPROPYL-3A,5A,8,8,11B,13A-HEXAMETHYL-1H,2H,3H,4H,5H,5BH,6H,9H,10H,11H,11AH,12H,13H,13BH-CYCLOPENTA[A]CHRYSEN-9-OL

Role

alias

Source

TCMBank

Preferred

Name

(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol

Role

alias

Source

TCMBank

Preferred

Name

(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol

Role

alias

Source

SymMap_v2

Preferred

Name

1615-94-7

Role

alias

Source

SymMap_v2

Preferred

Name

1615-94-7

Role

alias

Source

TCMBank

Preferred

Name

1615-94-7

Role

alias

Source

itcmdb_public

Preferred

Name

1615-94-7

Role

alias

Source

HERB_v2

Preferred

Name

6OU4M247SJ

Role

alias

Source

itcmdb_public

Preferred

Name

6OU4M247SJ

Role

alias

Source

TCMBank

Preferred

Name

6OU4M247SJ

Role

alias

Source

SymMap_v2

Preferred

Name

6OU4M247SJ

Role

alias

Source

HERB_v2

Preferred

Name

ADIAN-5-EN-3.BETA.-OL

Role

alias

Source

HERB_v2

Preferred

Name

ADIAN-5-EN-3.BETA.-OL

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032948287

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS032948287

Role

alias

Source

TCMBank

Preferred

Name

BG01135934

Role

alias

Source

SymMap_v2

Preferred

Name

BG01135934

Role

alias

Source

TCMBank

Preferred

Name

C17901

Role

alias

Source

TCMBank

Preferred

Name

C17901

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:81371

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:81371

Role

alias

Source

SymMap_v2

Preferred

Name

D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3beta)-

Role

alias

Source

SymMap_v2

Preferred

Name

D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3beta)-

Role

alias

Source

TCMBank

Preferred

Name

D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3beta)-

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00167162

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID00167162

Role

alias

Source

TCMBank

Preferred

Name

DTXSID00167162

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00167162

Role

alias

Source

HERB_v2

Preferred

Name

MolPort-035-706-328

Role

alias

Source

TCMBank

Preferred

Name

MolPort-035-706-328

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL2337338

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL2337338

Role

alias

Source

TCMBank

Preferred

Name

Simiaren-3.beta.-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Simiaren-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

Simiaren-3beta-ol

Role

alias

Source

SymMap_v2

Preferred

Name

Simiaren-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

Simiarenol

Role

alias

Source

SymMap_v2

Preferred

Name

Simiarenol

Role

alias

Source

TCMBank

Preferred

Name

UNII-6OU4M247SJ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-6OU4M247SJ

Role

alias

Source

TCMBank

Preferred

Name

UNII-6OU4M247SJ

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-6OU4M247SJ

Role

alias

Source

SymMap_v2

Preferred

Name

W2408

Role

alias

Source

TCMBank

Preferred

Name

W2408

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC56874814

Role

alias

Source

TCMBank

Preferred

Name

ZINC56874814

Role

alias

Source

SymMap_v2

Preferred

Name

beta-Simiarenol

Role

alias

Source

HERB_v2

Preferred

Name

beta-Simiarenol

Role

alias

Source

SymMap_v2

Preferred

Name

beta-Simiarenol

Role

alias

Source

TCMBank

Preferred

Name

beta-Simiarenol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

5-adianen-3-ol冬瓜籽DONG GUA ZIChinese Waxgourd Seed(3R,3AR,5AR,5BS,9S,11AS,11BR,13AS,13BR)-3-ISOPROPYL-3A,5A,8,8,11B,13A-HEXAMETHYL-1H,2H,3H,4H,5H,5BH,6H,9H,10H,11H,11AH,12H,13H,13BH-CYCLOPENTA[A]CHRYSEN-9-OL(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol1615-94-76OU4M247SJADIAN-5-EN-3.BETA.-OLAKOS032948287BG01135934C17901CHEBI:81371D:B-Friedo-B':A'-neogammacer-5-en-3-ol, (3beta)-DTXSID00167162MolPort-035-706-328SCHEMBL2337338Simiaren-3.beta.-olSimiaren-3beta-olUNII-6OU4M247SJW2408ZINC56874814beta-Simiarenol

Cross References

Trusted external identifiers retained for this final record.

Cas

1615-94-7

Herb

HBIN011367HBIN044047

Tcmid

19885

Tcmsp

MOL001871

Sym Map

SMIT00125

Tcm Id

206917694951

Pub Chem

12442794

Tcmbank

TCMBANKIN028591TCMBANKIN037206

Etcm Ingredient

Simiarenol

Itcmdb Generated

ITX-INGREDIENT-3A4F2E82615C

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1

Mol Wt

426.7290000000002

Cas Id

1615-94-7

37 Flag

C Count

Mol Log P

8.02480000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XVXPXUMUGATHPD-JMJRLLIOSA-N

Ob Score

11.85577611.855776411.856

Suppress

Tcm Name

冬瓜籽

Tcm Name2

DONG GUA ZI

Mol2 Path

/TCM_database/2007_3d_all/19901.mol2

Reference

660

Num Hdonors

Tcm Name En

Chinese Waxgourd Seed

Num H Donors

Drug Likeness

0.421

Num Hacceptors

Isomeric Smiles

CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)C)C)C

Molecule Weight

426.8

Num H Acceptors

Canonical Smiles

CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)C

Molecular Weight

426.390

Molecular Volume

351

Molecular Weight

426.72

Molecule Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Molecular Formula

C30H50O

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.678

Quantitative Estimate Of Drug Likeness（Qed）

0.421