IngredientID 32835

Sclareol

C20H36O2

Relationship Network

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Herb: 6Ingredient: 1Target: 12Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32835
Core Entity Id: 39691
Source Entity Count: 1
Preferred Name: Sclareol
Name En
Pubchem Id: 11150985
Smiles Canonical: CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
Molecular Formula: C20H36O2
Molecular Weight: 308.5060
Inchikey: XVULBTBTFGYVRC-GRLGQGAKSA-N
Inchi: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1
Isomeric Smiles: C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C=C)O)(C)O)(C)C
Cas Id: 5442566
Ob Score: 43.6707
Mol Logp: 4.6972
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 4
Drug Likeness: 0.7390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sclareol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

SBB005938

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sbb005938

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sbb005938

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sbb005938

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sclareol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sclareol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sclareol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

sclareol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

sclareol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(13R)-Labd-14-ene-8,13-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(13R)-Labd-14-ene-8,13-diol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-2-decalinol

Role

alias

Source

TCMBank

Preferred

Name

13-Epi-Scloreol

Role

alias

Source

HERB_v2

Preferred

Name

13-Epi-Scloreol

Role

alias

Source

itcmdb_public

Preferred

Name

13-epi-sclareol

Role

alias

Source

HERB_v2

Preferred

Name

13-epi-sclareol

Role

alias

Source

itcmdb_public

Preferred

Name

515-03-7

Role

alias

Source

HERB_v2

Preferred

Name

515-03-7

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS024282461

Role

alias

Source

HERB_v2

Preferred

Name

AKOS024282461

Role

alias

Source

itcmdb_public

Preferred

Name

B607NP0Q8Y

Role

alias

Source

itcmdb_public

Preferred

Name

B607NP0Q8Y

Role

alias

Source

HERB_v2

Preferred

Name

CCG-208512

Role

alias

Source

HERB_v2

Preferred

Name

CCG-208512

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9053

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9053

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL464176

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL464176

Role

alias

Source

itcmdb_public

Preferred

Name

MLS001048997

Role

alias

Source

itcmdb_public

Preferred

Name

MLS001048997

Role

alias

Source

HERB_v2

Preferred

Name

MLS001048997

Role

alias

Source

TCMBank

Preferred

Name

NCGC00017226-02

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00017226-02

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00017226-04

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00017226-04

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00017226-06

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00017226-06

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00142459-01

Role

alias

Source

TCMBank

Preferred

Name

SCAREOL

Role

alias

Source

itcmdb_public

Preferred

Name

SCAREOL

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL5704187

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL5704187

Role

alias

Source

HERB_v2

Preferred

Name

SMR000387011

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-54266

Role

alias

Source

TCMBank

Preferred

Name

Sclareol (natural)

Role

alias

Source

itcmdb_public

Preferred

Name

Sclareol (natural)

Role

alias

Source

HERB_v2

Preferred

Name

UNII-B607NP0Q8Y

Role

alias

Source

HERB_v2

Preferred

Name

UNII-B607NP0Q8Y

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC03881342

Role

alias

Source

TCMBank

Preferred

Name

labd-14-ene-8,13-diol

Role

alias

Source

HERB_v2

Preferred

Name

labd-14-ene-8,13-diol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

SBB005938(13R)-Labd-14-ene-8,13-diol(1R,2R,4aS,8aS)-1-((R)-3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-2,5,5,8a-tetramethyl-decalin-2-ol(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-2-decalinol13-Epi-Scloreol13-epi-sclareol515-03-7AKOS024282461B607NP0Q8YCCG-208512CHEBI:9053CHEMBL464176MLS001048997NCGC00017226-02NCGC00017226-04NCGC00017226-06NCGC00142459-01SCAREOLSCHEMBL5704187SMR000387011STOCK1N-54266Sclareol (natural)UNII-B607NP0Q8YZINC03881342labd-14-ene-8,13-diol

Cross References

Trusted external identifiers retained for this final record.

Cas

515-03-7

Herb

HBIN043254HBIN043424

Npass

NPC101307

Tcmid

32757

Tcmsp

MOL007077MOL013111

Sym Map

SMIT08586SMIT13808

Pub Chem

1115098516326316394480163946635213325684201164324967060889709324973114

Tcmbank

TCMBANKIN017092TCMBANKIN021517

Etcm Ingredient

sclareol

Itcmdb Generated

ITX-INGREDIENT-2703AC296472

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1

Mol Wt

308.506

Cas Id

5442566

Smiles

CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C

Mol Log P

4.697200000000004

Version

v1,v2

In Ch Ikey

XVULBTBTFGYVRC-GRLGQGAKSA-NXVULBTBTFGYVRC-HHUCQEJWSA-N

Ob Score

43.6706845843.67068543.67149.48149.4811745449.481175

Suppress

Num Hdonors

Drug Likeness

0.739

Num Hacceptors

Isomeric Smiles

C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C=C)O)(C)O)(C)CC[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C

Molecule Weight

308.56

Canonical Smiles

CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C

Herb Alias Names

13-epi-sclareol13-Epi-ScloreolMLS001048997CHEMBL464176SCHEMBL5704187AKOS024282461CCG-208512NCGC00017226-02NCGC00017226-04NCGC00017226-06

Molecular Weight

308.270

Molecular Weight

308.5308.5 g/mol

Molecular Formula

C20H36O2

Molecular Formula

C20H36O2

Molecular Formula

C20H36O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.245

Quantitative Estimate Of Drug Likeness（Qed）

0.739