IngredientID 27375

Neohop-13(18)ene solution

C30H50

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Herb: 9Ingredient: 1Target: 1Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 27375
Core Entity Id: 33614
Source Entity Count: 1
Preferred Name: Neohop-13(18)ene solution
Name En
Pubchem Id: 12310619
Smiles Canonical: CC(C)C1CCC2=C3CCC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C
Molecular Formula: C30H50
Molecular Weight: 410.7300
Inchikey: WGNURPYJZZHCBQ-ZNABNZNXSA-N
Inchi: InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1
Isomeric Smiles: CC(C)[C@H]1CCC2=C3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C
Cas Id: 21681-17-4
Ob Score: 6.7786
Mol Logp: 9.1981
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 1
Drug Likeness: 0.3780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Neohop-13(18)Ene Solution

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Neohop-13(18)ene solution

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Neohop-13(18)ene solution

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Neohop-13(18)ene solution

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene

Role

alias

Source

HERB_v2

Preferred

Name

(3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3ar,5as,5br,7as,11as,11br)-3-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysene

Role

alias

Source

itcmdb_public

Preferred

Name

(3R,3ar,5as,5br,7as,11as,11br)-3-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysene

Role

alias

Source

HERB_v2

Preferred

Name

21681-17-4

Role

alias

Source

HERB_v2

Preferred

Name

21681-17-4

Role

alias

Source

itcmdb_public

Preferred

Name

42689_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

B′:A′-Neogammacer-13(18)-ene

Role

alias

Source

TCMBank

Preferred

Name

DB-214841

Role

alias

Source

HERB_v2

Preferred

Name

DB-214841

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20487233

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20487233

Role

alias

Source

itcmdb_public

Preferred

Name

Hopene II

Role

alias

Source

itcmdb_public

Preferred

Name

Hopene II

Role

alias

Source

HERB_v2

Preferred

Name

neohop-13(18)-ene

Role

alias

Source

HERB_v2

Preferred

Name

neohop-13(18)-ene

Role

alias

Source

itcmdb_public

Preferred

Name

Hopene Ii

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

hopene ii

Role

preferred

Source

TCMBank

Preferred

Yes

Name

铁丝七;高山条蕨;多足蕨;穿石剑;水龙骨;海州骨碎补

Role

TCM_name

Source

TCMBank

Preferred

Name

TIE SI QI;GAO SHAN TIAO JUE;DUO ZU JUE;CHUAN SHI JIAN;SHUI LONG GU;HAI ZHOU GU SUI BU

Role

TCM_name2

Source

TCMBank

Preferred

Name

American Maidenhair Fern;Alpine Oleandra;Common Polypody;Rock-ginger Fern;Japanese Polypody;Squirrel’s Foot Fern

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chrysene(3R,3ar,5as,5br,7as,11as,11br)-3-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysene21681-17-442689_FLUKAB′:A′-Neogammacer-13(18)-eneDB-214841DTXSID20487233Hopene IIneohop-13(18)-ene铁丝七;高山条蕨;多足蕨;穿石剑;水龙骨;海州骨碎补TIE SI QI;GAO SHAN TIAO JUE;DUO ZU JUE;CHUAN SHI JIAN;SHUI LONG GU;HAI ZHOU GU SUI BUAmerican Maidenhair Fern;Alpine Oleandra;Common Polypody;Rock-ginger Fern;Japanese Polypody;Squirrel’s Foot Fern

Cross References

Trusted external identifiers retained for this final record.

Cas

21681-17-4

Herb

HBIN036646HBIN029542

Npass

NPC67627

Tcmid

9641

Tcmsp

MOL002615

Sym Map

SMIT04827SMIT24445

Pub Chem

12310619

Tcmbank

TCMBANKIN012708TCMBANKIN007617TCMBANKIN051631

Etcm Ingredient

Hopene II

Itcmdb Generated

ITX-INGREDIENT-74D19F413ED0ITX-INGREDIENT-E81716A896B1ITX-INGREDIENT-EA67BA3B3132

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1

Mol Wt

410.7300000000002

Cas Id

21681-17-4

Smiles

CC(C)C1CCC2=C3CCC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C

Mol Log P

9.1981

Version

v1,v2

In Ch Ikey

WGNURPYJZZHCBQ-ZNABNZNXSA-N

Ob Score

6.7786467116.7786476.779

Suppress

Tcm Name

铁丝七;高山条蕨;多足蕨;穿石剑;水龙骨;海州骨碎补

Tcm Name2

TIE SI QI;GAO SHAN TIAO JUE;DUO ZU JUE;CHUAN SHI JIAN;SHUI LONG GU;HAI ZHOU GU SUI BU

Mol2 Path

/TCM_database/2003_3d_all/3911.mol2

Reference

6, 660, 1521

Num Hdonors

Tcm Name En

American Maidenhair Fern;Alpine Oleandra;Common Polypody;Rock-ginger Fern;Japanese Polypody;Squirrel’s Foot Fern

Drug Likeness

0.378

Num Hacceptors

Isomeric Smiles

CC(C)[C@H]1CCC2=C3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C

Molecule Weight

410.8

Canonical Smiles

CC(C)C1CCC2=C3CCC4C5(CCCC(C5CCC4(C3(CCC12C)C)C)(C)C)C

Herb Alias Names

Hopene II21681-17-4(3R,3aR,5aS,5bR,7aS,11aS,11bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13-tetradecahydrocyclopenta[a]chryseneneohop-13(18)-eneDTXSID20487233DB-214841(3R,3ar,5as,5br,7as,11as,11br)-3-isopropyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-octadecahydro-1H-cyclopenta[a]chrysene

Molecular Weight

410.390

Molecular Weight

410.72

Molecular Formula

C30H50

Molecular Formula

C30H50

Molecular Formula

C30H50

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.527

Quantitative Estimate Of Drug Likeness（Qed）

0.378