IngredientID 10421

Alpha-onocerin

C30H50O2

Relationship Network

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Herb: 9Ingredient: 1Target: 2Links: 11

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10421
Core Entity Id: 14745
Source Entity Count: 1
Preferred Name: Alpha-onocerin
Name En
Pubchem Id: 11453544
Smiles Canonical: CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=C)CCC4C3(CCC(C4(C)C)O)C)C
Molecular Formula: C30H50O2
Molecular Weight: 442.7280
Inchikey: GESZMTVZGWZBPW-IHIDZKKCSA-N
Inchi: InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
Cas Id
Ob Score: 39.3088
Mol Logp: 7.3058
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 3
Drug Likeness: 0.4500
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Alpha-Onocerin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Alpha-onocerin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alpha-onocerin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

alpha-Onocerin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

alpha-onocerin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Onocerin

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-Onocerin

Role

alias

Source

HERB_v2

Preferred

Name

(+)-alpha-onocerin

Role

alias

Source

itcmdb_public

Preferred

Name

(+)-alpha-onocerin

Role

alias

Source

HERB_v2

Preferred

Name

(2S,4AR,5S,8AR)-5-{2-[(1S,4AR,6S,8AR)-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL}-1,1,4A-TRIMETHYL-6-METHYLIDENE-HEXAHYDRO-2H-NAPHTHALEN-2-OL

Role

alias

Source

TCMBank

Preferred

Name

(2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

(2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]ethyl}-1,1,4a-trimethyl-6-methylenedecahydronaphthalen-2-ol

Role

alias

Source

TCMBank

Preferred

Name

(3beta,21alpha)-8,14-Secogammacera-8(26),14(27)-diene-3,21-diol

Role

alias

Source

TCMBank

Preferred

Name

(3beta,21alpha)-8,14-Secogammacera-8(26),14(27)-diene-3,21-diol

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,21alpha)-8,14-Secogammacera-8(26),14(27)-diene-3,21-diol

Role

alias

Source

HERB_v2

Preferred

Name

2-Naphthalenol,5,5'-(1,2-ethanediyl)bis[decahydro-1,1,4a-trimethyl-6-methylene-,(2S,2'S,4aR,4'aR,5S,5'S,8aR,8'aR)-

Role

alias

Source

TCMBank

Preferred

Name

511-01-3

Role

alias

Source

TCMBank

Preferred

Name

511-01-3

Role

alias

Source

HERB_v2

Preferred

Name

511-01-3

Role

alias

Source

itcmdb_public

Preferred

Name

8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol

Role

alias

Source

HERB_v2

Preferred

Name

8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol

Role

alias

Source

TCMBank

Preferred

Name

8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol

Role

alias

Source

itcmdb_public

Preferred

Name

Alpha-onocerin chloroform hemisolvate

Role

alias

Source

itcmdb_public

Preferred

Name

Alpha-onocerin chloroform hemisolvate

Role

alias

Source

HERB_v2

Preferred

Name

Alpha-onocerin, primary pharmaceutical reference standard

Role

alias

Source

TCMBank

Preferred

Name

C21734

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:138303

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-118-6

Role

alias

Source

TCMBank

Preferred

Name

EINECS 208-118-6

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 208-118-6

Role

alias

Source

HERB_v2

Preferred

Name

GESZMTVZGWZBPW-IHIDZKKCSA-

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1

Role

alias

Source

TCMBank

Preferred

Name

MCULE-4277793393

Role

alias

Source

TCMBank

Preferred

Name

MolPort-006-111-540

Role

alias

Source

TCMBank

Preferred

Name

SC-97924

Role

alias

Source

TCMBank

Preferred

Name

W2391

Role

alias

Source

TCMBank

Preferred

Name

ZINC38605938

Role

alias

Source

TCMBank

Preferred

Name

alpha-Onocerin

Role

alias

Source

TCMBank

Preferred

Name

alpha-Onocerol

Role

alias

Source

TCMBank

Preferred

Name

alpha-Onocerol

Role

alias

Source

HERB_v2

Preferred

Name

alpha-Onocerol

Role

alias

Source

itcmdb_public

Preferred

Name

α-onocerin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Onocerin(+)-alpha-onocerin(2S,4AR,5S,8AR)-5-{2-[(1S,4AR,6S,8AR)-6-HYDROXY-5,5,8A-TRIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL}-1,1,4A-TRIMETHYL-6-METHYLIDENE-HEXAHYDRO-2H-NAPHTHALEN-2-OL(2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol(2S,4aR,5S,8aR)-5-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]ethyl}-1,1,4a-trimethyl-6-methylenedecahydronaphthalen-2-ol(3beta,21alpha)-8,14-Secogammacera-8(26),14(27)-diene-3,21-diol2-Naphthalenol,5,5'-(1,2-ethanediyl)bis[decahydro-1,1,4a-trimethyl-6-methylene-,(2S,2'S,4aR,4'aR,5S,5'S,8aR,8'aR)-511-01-38,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diolAlpha-onocerin chloroform hemisolvateAlpha-onocerin, primary pharmaceutical reference standardC21734CHEBI:138303EINECS 208-118-6GESZMTVZGWZBPW-IHIDZKKCSA-InChI=1/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1MCULE-4277793393MolPort-006-111-540SC-97924W2391ZINC38605938alpha-Onocerolα-onocerin

Cross References

Trusted external identifiers retained for this final record.

Cas

511-01-3

Herb

HBIN015629

Npass

NPC145952

Tcmid

1610724265

Tcmsp

MOL005421

Sym Map

SMIT02065SMIT07182

Tcm Id

6895

Pub Chem

11453544

Tcmbank

TCMBANKIN018728

Etcm Ingredient

alpha-Onocerin

Itcmdb Generated

ITX-INGREDIENT-993C8D166A44

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1

Mol Wt

442.7280000000002

Smiles

CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=C)CCC4C3(CCC(C4(C)C)O)C)C

Mol Log P

7.305800000000011

Version

v1,v2

In Ch Ikey

GESZMTVZGWZBPW-IHIDZKKCSA-N

Ob Score

39.30881936

Suppress

Num Hdonors

Drug Likeness

0.45

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O

Molecule Weight

442.8

Canonical Smiles

CC1(C2CCC(=C)C(C2(CCC1O)C)CCC3C(=C)CCC4C3(CCC(C4(C)C)O)C)C

Herb Alias Names

511-01-3alpha-OnocerolEINECS 208-118-6(3beta,21alpha)-8,14-Secogammacera-8(26),14(27)-diene-3,21-diolAlpha-onocerin chloroform hemisolvate8,14-secogammacera-8(26),14(27)-diene-3beta,21alpha-diol(2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol(+)-alpha-onocerin(+)-Onocerin-Onocerin

Molecular Weight

442.380

Molecular Weight

442.7 g/mol

Molecule Formula

C30H50O2

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Molecular Formula

C30H50O2

Num Rotatable Bonds

Link Ingredient Id

2065.0

Fda Maximum Daily Dose (Fdamdd)

0.996

Quantitative Estimate Of Drug Likeness（Qed）

0.450